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PUBCHEM-ZINC00023837

 MMsINC code: MMs02626886
Type: Neutral
Formula: C17H18ClN3OS
SMILES:   Clc1ccc(NC(=S)c2ccoc2C)cc1\C=N\N1CCCC1
InChI:   InChI=1/C17H18ClN3OS/c1-12-15(6-9-22-12)17(23)20-14-4-5-16(18)13(10-14)11-19-21-7-2-3-8-21/h4-6,9-11H,2-3,7-8H2,1H3,(H,20,23)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.87 g/mol  logS: -5.66229  SlogP: 4.45872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320204  Sterimol/B1: 2.15799  Sterimol/B2: 2.42103  Sterimol/B3: 4.17336
  Sterimol/B4: 8.75489  Sterimol/L: 17.8823 
 
 Surface and Volume Properties
  Accessible surface: 600.14  Positive charged surface: 346.1  Negative charged surface: 254.041  Volume: 321.875
  Hydrophobic surface: 517.147  Hydrophilic surface: 82.993
 
 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.