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ASINEX-ZINC04945531

 MMsINC code: MMs00410547
Type: Neutral
Formula: C16H22ClN3O4S
SMILES:   Clc1cc(OCC)c(S(=O)(=O)NCCCn2ccnc2)cc1OCC
InChI:   InChI=1/C16H22ClN3O4S/c1-3-23-14-11-16(15(24-4-2)10-13(14)17)25(21,22)19-6-5-8-20-9-7-18-12-20/h7,9-12,19H,3-6,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.888 g/mol  logS: -3.20667  SlogP: 2.9689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854229  Sterimol/B1: 2.39707  Sterimol/B2: 3.68925  Sterimol/B3: 5.42764
  Sterimol/B4: 7.42724  Sterimol/L: 17.8863 
 
 Surface and Volume Properties
  Accessible surface: 627.422  Positive charged surface: 391.897  Negative charged surface: 235.524  Volume: 343.125
  Hydrophobic surface: 463.905  Hydrophilic surface: 163.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.