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IFLAB-ZINC02722570

 MMsINC code: MMs02002177
Type: Neutral
Formula: C26H28N4OS
SMILES:   S=C(Nc1ccccc1C)N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C26H28N4OS/c1-18-6-4-5-7-24(18)29-26(32)30(17-20-10-13-27-14-11-20)15-12-22-19(2)28-25-9-8-21(31-3)16-23(22)25/h4-11,13-14,16,28H,12,15,17H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.603 g/mol  logS: -5.92905  SlogP: 5.89641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897266  Sterimol/B1: 2.22315  Sterimol/B2: 5.89251  Sterimol/B3: 6.48142
  Sterimol/B4: 6.68434  Sterimol/L: 18.6154 
 
 Surface and Volume Properties
  Accessible surface: 734.549  Positive charged surface: 486.737  Negative charged surface: 243.512  Volume: 442.625
  Hydrophobic surface: 642.48  Hydrophilic surface: 92.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.