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COMGENEX-ZINC04955846

 MMsINC code: MMs01171907
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(c1ccccc1)c1ccccc1)CC=C
InChI:   InChI=1/C22H21N3O2S/c1-2-14-25(16-19(26)24-22-23-13-15-28-22)21(27)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h2-13,15,20H,1,14,16H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.09298  SlogP: 3.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172601  Sterimol/B1: 2.17844  Sterimol/B2: 3.618  Sterimol/B3: 4.94734
  Sterimol/B4: 9.68521  Sterimol/L: 16.1417 
 
 Surface and Volume Properties
  Accessible surface: 628.124  Positive charged surface: 382.094  Negative charged surface: 246.03  Volume: 376
  Hydrophobic surface: 506.496  Hydrophilic surface: 121.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.