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PUBCHEM-ZINC00998070

 MMsINC code: MMs02752794
Type: Neutral
Formula: C18H20Cl2N2O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CC(N(S(=O)(=O)c3ccc(Cl)cc3)CC2C)C)cc1
InChI:   InChI=1/C18H20Cl2N2O4S2/c1-13-11-22(28(25,26)18-9-5-16(20)6-10-18)14(2)12-21(13)27(23,24)17-7-3-15(19)4-8-17/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.406 g/mol  logS: -5.27818  SlogP: 3.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255486  Sterimol/B1: 2.10845  Sterimol/B2: 2.73565  Sterimol/B3: 5.84065
  Sterimol/B4: 10.5219  Sterimol/L: 13.7867 
 
 Surface and Volume Properties
  Accessible surface: 627.498  Positive charged surface: 260.001  Negative charged surface: 367.497  Volume: 376.25
  Hydrophobic surface: 499.969  Hydrophilic surface: 127.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.