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CHEMBRIDGE-ZINC02053690

 MMsINC code: MMs00700982
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccc(nc1)NC(=S)NC(=O)c1cc(OCCCC)ccc1
InChI:   InChI=1/C17H18ClN3O2S/c1-2-3-9-23-14-6-4-5-12(10-14)16(22)21-17(24)20-15-8-7-13(18)11-19-15/h4-8,10-11H,2-3,9H2,1H3,(H2,19,20,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -5.70035  SlogP: 4.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482342  Sterimol/B1: 2.39138  Sterimol/B2: 2.53488  Sterimol/B3: 3.3243
  Sterimol/B4: 6.05464  Sterimol/L: 22.8728 
 
 Surface and Volume Properties
  Accessible surface: 635.198  Positive charged surface: 366.959  Negative charged surface: 268.239  Volume: 328
  Hydrophobic surface: 484.752  Hydrophilic surface: 150.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.