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NCID-ZINC01653872

 MMsINC code: MMs02292764
Type: Neutral
Formula: C14H9S-
SMILES:   [S-]c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C14H10S/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.292 g/mol  logS: -6.29242  SlogP: 3.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.93111e-09  Sterimol/B1: 2.34761  Sterimol/B2: 2.34839  Sterimol/B3: 3.20415
  Sterimol/B4: 6.424  Sterimol/L: 12.3387 
 
 Surface and Volume Properties
  Accessible surface: 397.733  Positive charged surface: 158.741  Negative charged surface: 216.85  Volume: 207.5
  Hydrophobic surface: 340.63  Hydrophilic surface: 57.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs02292765
NCID-ZINC01653872