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CHEMBRIDGE-ZINC01165144

 MMsINC code: MMs00677462
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S1\C(=C/c2oc(cc2)C)\C(=O)N=C1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H22N2O2S/c1-15-7-8-18(25-15)14-19-20(24)22-21(26-19)23-11-9-17(10-12-23)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3/b19-14-

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Potential Energy
Epot(MMFF94)=52.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.91593  SlogP: 4.51299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325294  Sterimol/B1: 2.05538  Sterimol/B2: 3.04053  Sterimol/B3: 3.75518
  Sterimol/B4: 9.28047  Sterimol/L: 17.9535 
 
 Surface and Volume Properties
  Accessible surface: 644.557  Positive charged surface: 397.599  Negative charged surface: 246.959  Volume: 356.5
  Hydrophobic surface: 541.178  Hydrophilic surface: 103.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.