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ENAMINE-ZINC03571225

 MMsINC code: MMs01513850
Type: Neutral
Formula: C18H15ClN4O2S
SMILES:   Clc1ccc(nc1)NC(=O)CSC1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C18H15ClN4O2S/c1-2-9-23-17(25)13-5-3-4-6-14(13)21-18(23)26-11-16(24)22-15-8-7-12(19)10-20-15/h2-8,10H,1,9,11H2,(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.863 g/mol  logS: -5.41337  SlogP: 3.7362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179242  Sterimol/B1: 2.097  Sterimol/B2: 2.42675  Sterimol/B3: 3.75517
  Sterimol/B4: 10.1007  Sterimol/L: 19.011 
 
 Surface and Volume Properties
  Accessible surface: 630.083  Positive charged surface: 351.283  Negative charged surface: 278.8  Volume: 339.875
  Hydrophobic surface: 458.851  Hydrophilic surface: 171.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.