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CHEMBRIDGE-ZINC01146166

 MMsINC code: MMs00671373
Type: Neutral
Formula: C16H19ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CCOCC2)n1CC
InChI:   InChI=1/C16H19ClN4O2S/c1-2-21-15(12-3-5-13(17)6-4-12)18-19-16(21)24-11-14(22)20-7-9-23-10-8-20/h3-6H,2,7-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.873 g/mol  logS: -5.60575  SlogP: 2.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256756  Sterimol/B1: 2.48082  Sterimol/B2: 2.54774  Sterimol/B3: 3.86189
  Sterimol/B4: 7.22161  Sterimol/L: 19.9094 
 
 Surface and Volume Properties
  Accessible surface: 600.191  Positive charged surface: 365.004  Negative charged surface: 235.187  Volume: 327
  Hydrophobic surface: 471.62  Hydrophilic surface: 128.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.