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CHEMBRIDGE-ZINC01064803

 MMsINC code: MMs00656693
Type: Neutral
Formula: C21H15Cl2NO3S
SMILES:   Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2sc(Cl)cc2)C1=O
InChI:   InChI=1/C21H15Cl2NO3S/c22-15-7-3-1-5-13(15)12-24-16-8-4-2-6-14(16)21(27,20(24)26)11-17(25)18-9-10-19(23)28-18/h1-10,27H,11-12H2/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=104.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.327 g/mol  logS: -6.73642  SlogP: 5.6402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742309  Sterimol/B1: 3.82324  Sterimol/B2: 3.83312  Sterimol/B3: 4.29438
  Sterimol/B4: 7.52913  Sterimol/L: 17.9706 
 
 Surface and Volume Properties
  Accessible surface: 628.088  Positive charged surface: 269.094  Negative charged surface: 358.994  Volume: 362.5
  Hydrophobic surface: 562.653  Hydrophilic surface: 65.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.