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CHEMDIV-ZINC00945483

 MMsINC code: MMs00859751
Type: Neutral
Formula: C21H17ClN4O3S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc1)cccc2
InChI:   InChI=1/C21H17ClN4O3S2/c1-12-11-13(2)24-21(23-12)26-31(28,29)15-9-7-14(8-10-15)25-20(27)19-18(22)16-5-3-4-6-17(16)30-19/h3-11H,1-2H3,(H,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=35.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.977 g/mol  logS: -7.53573  SlogP: 5.01464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405179  Sterimol/B1: 2.29327  Sterimol/B2: 2.92106  Sterimol/B3: 5.46624
  Sterimol/B4: 7.93875  Sterimol/L: 19.9562 
 
 Surface and Volume Properties
  Accessible surface: 688.309  Positive charged surface: 325.058  Negative charged surface: 358.06  Volume: 394.5
  Hydrophobic surface: 552.452  Hydrophilic surface: 135.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.