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CHEMDIV-ZINC05036581

 MMsINC code: MMs00982261
Type: Neutral
Formula: C17H22ClN3O3S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C17H22ClN3O3S/c1-3-21-12-10-15(18)25-14(12)9-13(21)16(22)19-11-5-7-20(8-6-11)17(23)24-4-2/h9-11H,3-8H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.74482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.9 g/mol  logS: -3.88614  SlogP: 3.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764048  Sterimol/B1: 2.30625  Sterimol/B2: 3.72736  Sterimol/B3: 4.95902
  Sterimol/B4: 6.95459  Sterimol/L: 20.3164 
 
 Surface and Volume Properties
  Accessible surface: 660.181  Positive charged surface: 398.785  Negative charged surface: 261.396  Volume: 349.25
  Hydrophobic surface: 545.861  Hydrophilic surface: 114.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.