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PUBCHEM-ZINC02125231

 MMsINC code: MMs02873930
Type: Neutral
Formula: C23H13NS
SMILES:   s1c2c(c3c4c5c6c(ccc5ccc4ncc13)cccc6)cccc2
InChI:   InChI=1/C23H13NS/c1-2-6-16-14(5-1)9-10-15-11-12-18-23(21(15)16)22-17-7-3-4-8-19(17)25-20(22)13-24-18/h1-13H

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Potential Energy
Epot(MMFF94)=138.331 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: 0.114767  Sterimol/B1: 2.51726  Sterimol/B2: 2.94592  Sterimol/B3: 4.5256
  Sterimol/B4: 9.38466  Sterimol/L: 12.7059 
 
 Surface and Volume Properties
  Accessible surface: 504.995  Positive charged surface: 263.195  Negative charged surface: 221.214  Volume: 313.75
  Hydrophobic surface: 483.943  Hydrophilic surface: 21.052
 
 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.