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IFLAB-ZINC05298852

 MMsINC code: MMs02089250
Type: Neutral
Formula: C15H14Cl2N2O3S2
SMILES:   Clc1c(NC(=O)C2N(S(=O)(=O)c3sccc3)CCC2)cccc1Cl
InChI:   InChI=1/C15H14Cl2N2O3S2/c16-10-4-1-5-11(14(10)17)18-15(20)12-6-2-8-19(12)24(21,22)13-7-3-9-23-13/h1,3-5,7,9,12H,2,6,8H2,(H,18,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=87.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.326 g/mol  logS: -5.28084  SlogP: 3.8467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124137  Sterimol/B1: 3.35514  Sterimol/B2: 5.22722  Sterimol/B3: 5.48142
  Sterimol/B4: 6.07392  Sterimol/L: 14.6809 
 
 Surface and Volume Properties
  Accessible surface: 583.877  Positive charged surface: 250.51  Negative charged surface: 333.367  Volume: 322.5
  Hydrophobic surface: 519.053  Hydrophilic surface: 64.824
 
 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.