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PUBCHEM-ZINC00498966

 MMsINC code: MMs02693703
Type: Neutral
Formula: C15H16ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)NCOc1nc(SCC)nc(c1)C
InChI:   InChI=1/C15H16ClN3O2S/c1-3-22-15-18-10(2)8-13(19-15)21-9-17-14(20)11-4-6-12(16)7-5-11/h4-8H,3,9H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.831 g/mol  logS: -5.29338  SlogP: 3.31672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158025  Sterimol/B1: 1.97271  Sterimol/B2: 4.43105  Sterimol/B3: 4.78294
  Sterimol/B4: 9.30366  Sterimol/L: 15.6662 
 
 Surface and Volume Properties
  Accessible surface: 582.005  Positive charged surface: 299.322  Negative charged surface: 282.683  Volume: 304
  Hydrophobic surface: 429.59  Hydrophilic surface: 152.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.