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ENAMINE-ZINC03378787

 MMsINC code: MMs01405584
Type: Neutral
Formula: C21H25NO3S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)N(C(C)C)c1ccccc1)=O)C
InChI:   InChI=1/C21H25NO3S/c1-14(2)22(17-7-5-4-6-8-17)20(23)13-25-21(24)19-12-16-11-15(3)9-10-18(16)26-19/h4-8,12,14-15H,9-11,13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=94.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -5.72217  SlogP: 4.47124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353703  Sterimol/B1: 3.47596  Sterimol/B2: 3.7734  Sterimol/B3: 4.25245
  Sterimol/B4: 5.21008  Sterimol/L: 19.6802 
 
 Surface and Volume Properties
  Accessible surface: 662.182  Positive charged surface: 411.718  Negative charged surface: 250.464  Volume: 367
  Hydrophobic surface: 535.784  Hydrophilic surface: 126.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.