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CHEMBRIDGE-ZINC02447875

 MMsINC code: MMs00709265
Type: Neutral
Formula: C20H17N3O3S2
SMILES:   s1c2c(nc1NC(=O)C(N1C(=O)c3c(cccc3)C1=O)CCSC)cccc2
InChI:   InChI=1/C20H17N3O3S2/c1-27-11-10-15(23-18(25)12-6-2-3-7-13(12)19(23)26)17(24)22-20-21-14-8-4-5-9-16(14)28-20/h2-9,15H,10-11H2,1H3,(H,21,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.7622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -6.41166  SlogP: 3.6527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524825  Sterimol/B1: 2.31869  Sterimol/B2: 3.16458  Sterimol/B3: 4.94258
  Sterimol/B4: 10.4187  Sterimol/L: 17.5393 
 
 Surface and Volume Properties
  Accessible surface: 660.347  Positive charged surface: 341.801  Negative charged surface: 318.547  Volume: 362.875
  Hydrophobic surface: 496.244  Hydrophilic surface: 164.103
 
 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.