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CHEMDIV-ZINC01080289

 MMsINC code: MMs00862351
Type: Neutral
Formula: C21H23Cl2N3O3S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=69.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.405 g/mol  logS: -5.81973  SlogP: 4.31431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841074  Sterimol/B1: 2.15446  Sterimol/B2: 2.82003  Sterimol/B3: 7.46556
  Sterimol/B4: 8.99012  Sterimol/L: 18.9897 
 
 Surface and Volume Properties
  Accessible surface: 726.983  Positive charged surface: 412.88  Negative charged surface: 308.696  Volume: 408.125
  Hydrophobic surface: 606.107  Hydrophilic surface: 120.876
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.