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CHEMBRIDGE-ZINC02883500

 MMsINC code: MMs00734890
Type: Neutral
Formula: C20H18ClN3O3S
SMILES:   Clc1cc(NC(=O)c2occc2)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C20H18ClN3O3S/c21-15-13-14(22-19(25)17-3-1-11-27-17)5-6-16(15)23-7-9-24(10-8-23)20(26)18-4-2-12-28-18/h1-6,11-13H,7-10H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.901 g/mol  logS: -5.55813  SlogP: 4.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550332  Sterimol/B1: 2.7737  Sterimol/B2: 4.1799  Sterimol/B3: 4.64073
  Sterimol/B4: 6.78386  Sterimol/L: 21.0532 
 
 Surface and Volume Properties
  Accessible surface: 652.75  Positive charged surface: 337.361  Negative charged surface: 315.389  Volume: 363.5
  Hydrophobic surface: 555.606  Hydrophilic surface: 97.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.