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PUBCHEM-ZINC01065396

 MMsINC code: MMs02763228
Type: Neutral
Formula: C16H16ClN3O3S
SMILES:   Clc1cccc(NC(=S)NC(=O)c2occc2)c1N1CCOCC1
InChI:   InChI=1/C16H16ClN3O3S/c17-11-3-1-4-12(14(11)20-6-9-22-10-7-20)18-16(24)19-15(21)13-5-2-8-23-13/h1-5,8H,6-7,9-10H2,(H2,18,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.841 g/mol  logS: -5.52311  SlogP: 2.8964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069658  Sterimol/B1: 2.5618  Sterimol/B2: 3.19046  Sterimol/B3: 4.19853
  Sterimol/B4: 8.39803  Sterimol/L: 16.4251 
 
 Surface and Volume Properties
  Accessible surface: 579.622  Positive charged surface: 330.465  Negative charged surface: 249.157  Volume: 312.375
  Hydrophobic surface: 442.924  Hydrophilic surface: 136.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.