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CHEMBRIDGE-ZINC00957795

 MMsINC code: MMs00648747
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccc(OC)cc1)C2=O)C
InChI:   InChI=1/C20H21N3O3S/c1-12-3-8-15-16(9-12)27-19-18(15)20(25)23(11-21-19)10-17(24)22-13-4-6-14(26-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3,(H,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.59759  SlogP: 3.63574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581714  Sterimol/B1: 2.4168  Sterimol/B2: 3.81404  Sterimol/B3: 4.0532
  Sterimol/B4: 7.68823  Sterimol/L: 19.199 
 
 Surface and Volume Properties
  Accessible surface: 645.507  Positive charged surface: 437.509  Negative charged surface: 207.998  Volume: 354.625
  Hydrophobic surface: 510.113  Hydrophilic surface: 135.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.