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CHEMBRIDGE-ZINC02860824

 MMsINC code: MMs00728308
Type: Neutral
Formula: C17H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(C(=O)c1sccc1)C(C)C
InChI:   InChI=1/C17H16ClN3O2S/c1-11(2)21(17(22)14-4-3-9-24-14)10-15-19-16(20-23-15)12-5-7-13(18)8-6-12/h3-9,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.853 g/mol  logS: -6.18715  SlogP: 4.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900384  Sterimol/B1: 3.13839  Sterimol/B2: 3.60847  Sterimol/B3: 3.81301
  Sterimol/B4: 7.7945  Sterimol/L: 16.1475 
 
 Surface and Volume Properties
  Accessible surface: 572.075  Positive charged surface: 275.175  Negative charged surface: 296.9  Volume: 319.75
  Hydrophobic surface: 467.475  Hydrophilic surface: 104.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.