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PUBCHEM-ZINC01074298

 MMsINC code: MMs02764625
Type: Neutral
Formula: C20H20Cl3N3O3S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2c([nH]c1C)c(Cl)ccc
2
InChI:   InChI=1/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=66.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.823 g/mol  logS: -6.0801  SlogP: 4.65929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814286  Sterimol/B1: 2.54539  Sterimol/B2: 2.61233  Sterimol/B3: 7.40813
  Sterimol/B4: 7.41066  Sterimol/L: 19.7268 
 
 Surface and Volume Properties
  Accessible surface: 711.098  Positive charged surface: 362.582  Negative charged surface: 343.862  Volume: 405.75
  Hydrophobic surface: 597.382  Hydrophilic surface: 113.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.