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ENAMINE-ZINC03177520

 MMsINC code: MMs01296328
Type: Neutral
Formula: C18H14N2S2
SMILES:   s1c2c(nc1SCc1cc(cc3c1nccc3)C)cccc2
InChI:   InChI=1/C18H14N2S2/c1-12-9-13-5-4-8-19-17(13)14(10-12)11-21-18-20-15-6-2-3-7-16(15)22-18/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.456 g/mol  logS: -6.52349  SlogP: 5.71162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432531  Sterimol/B1: 2.20858  Sterimol/B2: 3.90852  Sterimol/B3: 3.98885
  Sterimol/B4: 8.56811  Sterimol/L: 16.5603 
 
 Surface and Volume Properties
  Accessible surface: 558.912  Positive charged surface: 306.278  Negative charged surface: 247.324  Volume: 302.125
  Hydrophobic surface: 480.321  Hydrophilic surface: 78.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.