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ENAMINE-ZINC03265191

 MMsINC code: MMs01339187
Type: Neutral
Formula: C31H26N6O2S2
SMILES:   S=C(Nc1ccc(cc1)-c1[nH]c2cc(NC(=S)Nc3ccc(cc3)C(=O)C)ccc2n1)Nc
1ccc(cc1)C(=O)C
InChI:   InChI=1/C31H26N6O2S2/c1-18(38)20-3-9-23(10-4-20)32-30(40)33-25-13-7-22(8-14-25)29-36-27-16-15-26(17-28(27)37-29)35-31(41)34-24-11-5-21(6-12-24)19(2)39/h3-17H,1-2H3,(H,36,37)(H2,32,33,40)(H2,34,35,41)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=271.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 578.721 g/mol  logS: -11.2824  SlogP: 7.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459012  Sterimol/B1: 1.969  Sterimol/B2: 3.18535  Sterimol/B3: 6.82732
  Sterimol/B4: 10.3156  Sterimol/L: 25.0071 
 
 Surface and Volume Properties
  Accessible surface: 909.066  Positive charged surface: 501.211  Negative charged surface: 407.855  Volume: 525.25
  Hydrophobic surface: 627.73  Hydrophilic surface: 281.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.