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PUBCHEM-ZINC01379532

 MMsINC code: MMs02800586
Type: Neutral
Formula: C16H17ClN2O3S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2sccc2)cc1
InChI:   InChI=1/C16H17ClN2O3S2/c17-12-5-7-14(8-6-12)24(21,22)19-9-1-4-15(19)16(20)18-11-13-3-2-10-23-13/h2-3,5-8,10,15H,1,4,9,11H2,(H,18,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=53.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.908 g/mol  logS: -4.33225  SlogP: 3.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930526  Sterimol/B1: 3.06645  Sterimol/B2: 4.77758  Sterimol/B3: 5.29945
  Sterimol/B4: 6.83157  Sterimol/L: 15.9225 
 
 Surface and Volume Properties
  Accessible surface: 603.718  Positive charged surface: 292.443  Negative charged surface: 311.276  Volume: 327.625
  Hydrophobic surface: 525.325  Hydrophilic surface: 78.393
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.