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ENAMINE-ZINC03335962

 MMsINC code: MMs01379780
Type: Neutral
Formula: C21H14N2S
SMILES:   s1c2c(nc1-c1c3c([nH]c1-c1ccccc1)cccc3)cccc2
InChI:   InChI=1/C21H14N2S/c1-2-8-14(9-3-1)20-19(15-10-4-5-11-16(15)22-20)21-23-17-12-6-7-13-18(17)24-21/h1-13,22H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.423 g/mol  logS: -7.44073  SlogP: 6.1116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314727  Sterimol/B1: 2.49972  Sterimol/B2: 2.94159  Sterimol/B3: 2.95998
  Sterimol/B4: 11.0421  Sterimol/L: 14.5701 
 
 Surface and Volume Properties
  Accessible surface: 554.738  Positive charged surface: 290.393  Negative charged surface: 258.095  Volume: 313.125
  Hydrophobic surface: 512.103  Hydrophilic surface: 42.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.