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ENAMINE-ZINC06590397

 MMsINC code: MMs01681588
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cccc1C1N(C(=O)CC1C(=O)NCc1ncccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H21N3O2S/c1-15-7-9-17(10-8-15)25-20(26)13-18(21(25)19-6-4-12-28-19)22(27)24-14-16-5-2-3-11-23-16/h2-12,18,21H,13-14H2,1H3,(H,24,27)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.15196  SlogP: 4.22402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676688  Sterimol/B1: 2.74552  Sterimol/B2: 2.99641  Sterimol/B3: 4.66839
  Sterimol/B4: 7.23218  Sterimol/L: 17.8865 
 
 Surface and Volume Properties
  Accessible surface: 613.343  Positive charged surface: 389.228  Negative charged surface: 224.115  Volume: 368.875
  Hydrophobic surface: 546.197  Hydrophilic surface: 67.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.