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ENAMINE-ZINC05557372

 MMsINC code: MMs01621358
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H28N2O3S/c24-20(22-21-12-15-9-16(13-21)11-17(10-15)14-21)18-3-5-19(6-4-18)27(25,26)23-7-1-2-8-23/h3-6,15-17H,1-2,7-14H2,(H,22,24)/t15-,16+,17-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.82343  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755114  Sterimol/B1: 2.6485  Sterimol/B2: 3.39575  Sterimol/B3: 4.96917
  Sterimol/B4: 6.19852  Sterimol/L: 17.8127 
 
 Surface and Volume Properties
  Accessible surface: 623.683  Positive charged surface: 439.448  Negative charged surface: 184.234  Volume: 361.625
  Hydrophobic surface: 543.057  Hydrophilic surface: 80.626
 
 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.