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ENAMINE-ZINC02200705

 MMsINC code: MMs01248495
Type: Neutral
Formula: C31H26N4O2S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccccc1)c
1ccccc1
InChI:   InChI=1/C31H26N4O2S/c1-23-17-19-25(20-18-23)31-28(22-34(33-31)26-13-7-3-8-14-26)30-21-29(24-11-5-2-6-12-24)32-35(30)38(36,37)27-15-9-4-10-16-27/h2-22,30,32H,1H3/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.641 g/mol  logS: -8.09318  SlogP: 6.23452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261389  Sterimol/B1: 2.57061  Sterimol/B2: 5.18433  Sterimol/B3: 5.20385
  Sterimol/B4: 12.3481  Sterimol/L: 15.6908 
 
 Surface and Volume Properties
  Accessible surface: 769.965  Positive charged surface: 398.374  Negative charged surface: 371.59  Volume: 490.375
  Hydrophobic surface: 682.45  Hydrophilic surface: 87.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.