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CHEMDIV-ZINC01072735

 MMsINC code: MMs00862174
Type: Neutral
Formula: C21H23Cl2N3O4S
SMILES:   Clc1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)NCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C21H23Cl2N3O4S/c1-12-14(15-9-13(30-4)5-6-19(15)25-12)7-8-24-21(27)16-10-20(18(23)11-17(16)22)31(28,29)26(2)3/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.404 g/mol  logS: -5.39619  SlogP: 4.01449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803159  Sterimol/B1: 2.30118  Sterimol/B2: 2.73648  Sterimol/B3: 7.48368
  Sterimol/B4: 10.0663  Sterimol/L: 18.3803 
 
 Surface and Volume Properties
  Accessible surface: 731.2  Positive charged surface: 443.109  Negative charged surface: 283.438  Volume: 417.375
  Hydrophobic surface: 601.525  Hydrophilic surface: 129.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.