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PUBCHEM-ZINC06116023

 MMsINC code: MMs03544909
Type: Neutral
Formula: C10H15N2OPS
SMILES:   SN1P(Oc2ccccc2)NCCCC1
InChI:   InChI=1/C10H15N2OPS/c15-12-9-5-4-8-11-14(12)13-10-6-2-1-3-7-10/h1-3,6-7,11,15H,4-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.283 g/mol  logS: -2.14973  SlogP: 2.8225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11422  Sterimol/B1: 3.08214  Sterimol/B2: 3.63713  Sterimol/B3: 3.78002
  Sterimol/B4: 5.64134  Sterimol/L: 12.6313 
 
 Surface and Volume Properties
  Accessible surface: 441.658  Positive charged surface: 282.175  Negative charged surface: 159.483  Volume: 221.125
  Hydrophobic surface: 422.467  Hydrophilic surface: 19.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.