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PUBCHEM-ZINC02876379

 MMsINC code: MMs02950645
Type: Neutral
Formula: C23H23ClN2O3S2
SMILES:   Clc1ccc(N(S(=O)(=O)C)C(C(=O)Nc2ccc(cc2)CSc2ccccc2)C)cc1
InChI:   InChI=1/C23H23ClN2O3S2/c1-17(26(31(2,28)29)21-14-10-19(24)11-15-21)23(27)25-20-12-8-18(9-13-20)16-30-22-6-4-3-5-7-22/h3-15,17H,16H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.033 g/mol  logS: -7.14567  SlogP: 5.6919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543912  Sterimol/B1: 2.25371  Sterimol/B2: 3.81262  Sterimol/B3: 5.98945
  Sterimol/B4: 8.63568  Sterimol/L: 21.2509 
 
 Surface and Volume Properties
  Accessible surface: 736.968  Positive charged surface: 356.574  Negative charged surface: 380.394  Volume: 423.375
  Hydrophobic surface: 605.608  Hydrophilic surface: 131.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.