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IFLAB-ZINC04519616

 MMsINC code: MMs02058729
Type: Neutral
Formula: C17H17ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NC2CC2)c2sccc2)cc1
InChI:   InChI=1/C17H17ClN2O4S2/c18-11-3-7-13(8-4-11)26(23,24)15(14-2-1-9-25-14)10-19-16(21)17(22)20-12-5-6-12/h1-4,7-9,12,15H,5-6,10H2,(H,19,21)(H,20,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.918 g/mol  logS: -4.73195  SlogP: 2.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469631  Sterimol/B1: 2.64014  Sterimol/B2: 2.83821  Sterimol/B3: 4.7785
  Sterimol/B4: 7.99926  Sterimol/L: 18.6801 
 
 Surface and Volume Properties
  Accessible surface: 635.838  Positive charged surface: 307.599  Negative charged surface: 328.239  Volume: 344.75
  Hydrophobic surface: 455.403  Hydrophilic surface: 180.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.