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CHEMDIV-ZINC03021912

 MMsINC code: MMs00903013
Type: Neutral
Formula: C20H19ClN6O3S2
SMILES:   Clc1cccc(NC(=O)CSc2nc3[nH]c4c(cc(S(=O)(=O)N(C)C)cc4)c3nn2)c1
C
InChI:   InChI=1/C20H19ClN6O3S2/c1-11-14(21)5-4-6-15(11)22-17(28)10-31-20-24-19-18(25-26-20)13-9-12(7-8-16(13)23-19)32(29,30)27(2)3/h4-9H,10H2,1-3H3,(H,22,28)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=97.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.996 g/mol  logS: -7.57833  SlogP: 3.44902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139839  Sterimol/B1: 2.54578  Sterimol/B2: 3.18397  Sterimol/B3: 4.18253
  Sterimol/B4: 7.94224  Sterimol/L: 22.7401 
 
 Surface and Volume Properties
  Accessible surface: 737.965  Positive charged surface: 402.941  Negative charged surface: 329.719  Volume: 412.5
  Hydrophobic surface: 522.006  Hydrophilic surface: 215.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.