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CHEMBRIDGE-ZINC04075932

 MMsINC code: MMs00761299
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccccc1\C=N\N=C/1\SC(Cc2ccc(OCC)cc2)C(=O)N\1
InChI:   InChI=1/C19H18ClN3O2S/c1-2-25-15-9-7-13(8-10-15)11-17-18(24)22-19(26-17)23-21-12-14-5-3-4-6-16(14)20/h3-10,12,17H,2,11H2,1H3,(H,22,23,24)/b21-12+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.39026  SlogP: 3.90287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218347  Sterimol/B1: 2.44338  Sterimol/B2: 2.74251  Sterimol/B3: 3.27126
  Sterimol/B4: 11.037  Sterimol/L: 17.2524 
 
 Surface and Volume Properties
  Accessible surface: 638.803  Positive charged surface: 381.981  Negative charged surface: 256.822  Volume: 351.75
  Hydrophobic surface: 475.153  Hydrophilic surface: 163.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.