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IFLAB-ZINC04280360

 MMsINC code: MMs02036215
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCN(C2)C(OCC)=O)c1C#N
InChI:   InChI=1/C18H16ClN3O3S/c1-2-25-18(24)22-8-7-13-14(9-20)17(26-15(13)10-22)21-16(23)11-3-5-12(19)6-4-11/h3-6H,2,7-8,10H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -5.18606  SlogP: 4.30645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291846  Sterimol/B1: 1.969  Sterimol/B2: 2.45257  Sterimol/B3: 4.44134
  Sterimol/B4: 8.55778  Sterimol/L: 20.0029 
 
 Surface and Volume Properties
  Accessible surface: 633.994  Positive charged surface: 349.214  Negative charged surface: 284.78  Volume: 339.5
  Hydrophobic surface: 474.586  Hydrophilic surface: 159.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.