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IBS-ZINC02272632

 MMsINC code: MMs01820710
Type: Neutral
Formula: C10H13O3PS
SMILES:   S1P(OC(CC1)C)(Oc1ccccc1)=O
InChI:   InChI=1/C10H13O3PS/c1-9-7-8-15-14(11,12-9)13-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/t9-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.251 g/mol  logS: -3.09508  SlogP: 2.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066551  Sterimol/B1: 2.54723  Sterimol/B2: 2.64676  Sterimol/B3: 3.88615
  Sterimol/B4: 5.50261  Sterimol/L: 13.6745 
 
 Surface and Volume Properties
  Accessible surface: 431.904  Positive charged surface: 252.201  Negative charged surface: 179.703  Volume: 214.125
  Hydrophobic surface: 332.552  Hydrophilic surface: 99.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.