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ASINEX-ZINC00872006

 MMsINC code: MMs00202212
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N
InChI:   InChI=1/C19H18ClN3O2S/c1-12-15(11-21)18(22-17(24)13-6-5-7-14(20)10-13)26-16(12)19(25)23-8-3-2-4-9-23/h5-7,10H,2-4,8-9H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -5.51278  SlogP: 4.46  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421712  Sterimol/B1: 2.7268  Sterimol/B2: 3.36385  Sterimol/B3: 3.44045
  Sterimol/B4: 8.23195  Sterimol/L: 17.6943 
 
 Surface and Volume Properties
  Accessible surface: 627.341  Positive charged surface: 337.641  Negative charged surface: 289.7  Volume: 346.125
  Hydrophobic surface: 505.54  Hydrophilic surface: 121.801
 
 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.