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PUBCHEM-ZINC01140196

 MMsINC code: MMs02777876
Type: Neutral
Formula: C22H16ClN3O4S2
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)NC(=O)C)c
c1
InChI:   InChI=1/C22H16ClN3O4S2/c1-13(27)26-32(29,30)15-8-6-14(7-9-15)24-22(28)17-12-19(20-10-11-21(23)31-20)25-18-5-3-2-4-16(17)18/h2-12H,1H3,(H,24,28)(H,26,27)

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Potential Energy
Epot(MMFF94)=69.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.972 g/mol  logS: -7.43923  SlogP: 4.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257047  Sterimol/B1: 2.43684  Sterimol/B2: 5.11114  Sterimol/B3: 5.35088
  Sterimol/B4: 8.89235  Sterimol/L: 19.3791 
 
 Surface and Volume Properties
  Accessible surface: 721.744  Positive charged surface: 315.173  Negative charged surface: 401.088  Volume: 402.375
  Hydrophobic surface: 562.144  Hydrophilic surface: 159.6
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.