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IFLAB-ZINC05298905

 MMsINC code: MMs02089288
Type: Neutral
Formula: C16H17ClN2O3S2
SMILES:   Clc1sc(S(=O)(=O)N2CCCC2C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C16H17ClN2O3S2/c17-14-8-9-15(23-14)24(21,22)19-10-4-7-13(19)16(20)18-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.908 g/mol  logS: -4.80185  SlogP: 3.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914229  Sterimol/B1: 2.83017  Sterimol/B2: 4.93507  Sterimol/B3: 5.43319
  Sterimol/B4: 6.50292  Sterimol/L: 15.8688 
 
 Surface and Volume Properties
  Accessible surface: 602.843  Positive charged surface: 296.577  Negative charged surface: 306.266  Volume: 324.875
  Hydrophobic surface: 524.923  Hydrophilic surface: 77.92
 
 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.