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PUBCHEM-ZINC06025703

 MMsINC code: MMs03500703
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccc(OCCSC=2NC(N)=C(c3ccccc3)C(=O)N=2)cc1
InChI:   InChI=1/C18H16ClN3O2S/c19-13-6-8-14(9-7-13)24-10-11-25-18-21-16(20)15(17(23)22-18)12-4-2-1-3-5-12/h1-9H,10-11H2,(H3,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.11706  SlogP: 3.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188027  Sterimol/B1: 2.7597  Sterimol/B2: 3.29763  Sterimol/B3: 3.42227
  Sterimol/B4: 6.06433  Sterimol/L: 21.6831 
 
 Surface and Volume Properties
  Accessible surface: 641.335  Positive charged surface: 336.298  Negative charged surface: 305.037  Volume: 332.125
  Hydrophobic surface: 460.399  Hydrophilic surface: 180.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.