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OTAVA-ZINC05553430

 MMsINC code: MMs02601440
Type: Neutral
Formula: C14H10O3S
SMILES:   S(O)(=O)(=O)c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C14H10O3S/c15-18(16,17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.297 g/mol  logS: -5.19071  SlogP: 2.674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180047  Sterimol/B1: 2.4575  Sterimol/B2: 3.32047  Sterimol/B3: 3.76983
  Sterimol/B4: 6.21167  Sterimol/L: 12.2211 
 
 Surface and Volume Properties
  Accessible surface: 428.763  Positive charged surface: 181.538  Negative charged surface: 225.082  Volume: 221.25
  Hydrophobic surface: 327.056  Hydrophilic surface: 101.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02601441
OTAVA-ZINC05553430