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IBS-ZINC02411178

 MMsINC code: MMs01855265
Type: Neutral
Formula: C9H11O2PS
SMILES:   S=P(O)(O)C1Cc2c(C1)cccc2
InChI:   InChI=1/C9H11O2PS/c10-12(11,13)9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2,(H2,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.67052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.225 g/mol  logS: -2.18754  SlogP: 1.44784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688197  Sterimol/B1: 3.14955  Sterimol/B2: 3.25861  Sterimol/B3: 4.429
  Sterimol/B4: 4.62529  Sterimol/L: 11.7706 
 
 Surface and Volume Properties
  Accessible surface: 394.671  Positive charged surface: 206.387  Negative charged surface: 188.283  Volume: 187
  Hydrophobic surface: 246.613  Hydrophilic surface: 148.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.