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PUBCHEM-ZINC02125224

 MMsINC code: MMs02873926
Type: Neutral
Formula: C23H13NS
SMILES:   s1c2c(c3c4c5c(c6c(cc5)cccc6)ccc4ncc13)cccc2
InChI:   InChI=1/C23H13NS/c1-2-6-15-14(5-1)9-10-17-16(15)11-12-19-22(17)23-18-7-3-4-8-20(18)25-21(23)13-24-19/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.43 g/mol  logS: -9.07629  SlogP: 6.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307411  Sterimol/B1: 2.88979  Sterimol/B2: 2.95607  Sterimol/B3: 3.48987
  Sterimol/B4: 7.52463  Sterimol/L: 14.7548 
 
 Surface and Volume Properties
  Accessible surface: 532.686  Positive charged surface: 260.773  Negative charged surface: 242.007  Volume: 315.25
  Hydrophobic surface: 510.892  Hydrophilic surface: 21.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.