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PUBCHEM-ZINC01085810

 MMsINC code: MMs02766852
Type: Neutral
Formula: C17H18Cl2N2O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2C)cc1
InChI:   InChI=1/C17H18Cl2N2O4S2/c1-13-12-20(26(22,23)16-6-2-14(18)3-7-16)10-11-21(13)27(24,25)17-8-4-15(19)5-9-17/h2-9,13H,10-12H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=95.8724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.379 g/mol  logS: -4.95097  SlogP: 3.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23594  Sterimol/B1: 2.49272  Sterimol/B2: 3.00208  Sterimol/B3: 5.92933
  Sterimol/B4: 8.42716  Sterimol/L: 13.6222 
 
 Surface and Volume Properties
  Accessible surface: 615.04  Positive charged surface: 258.085  Negative charged surface: 356.955  Volume: 362.875
  Hydrophobic surface: 495.302  Hydrophilic surface: 119.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.