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CHEMDIV-ZINC01141437

 MMsINC code: MMs00863184
Type: Neutral
Formula: C16H19ClN2O3S2
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)c2ccccc2OCC)cc1
InChI:   InChI=1/C16H19ClN2O3S2/c1-2-22-14-6-4-3-5-13(14)18-9-11-19(12-10-18)24(20,21)16-8-7-15(17)23-16/h3-8H,2,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.924 g/mol  logS: -4.55718  SlogP: 3.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806629  Sterimol/B1: 2.21774  Sterimol/B2: 3.536  Sterimol/B3: 3.81028
  Sterimol/B4: 8.88191  Sterimol/L: 16.8795 
 
 Surface and Volume Properties
  Accessible surface: 615.905  Positive charged surface: 335.427  Negative charged surface: 280.477  Volume: 332.375
  Hydrophobic surface: 525.328  Hydrophilic surface: 90.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.