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PUBCHEM-ZINC02383285

 MMsINC code: MMs02886270
Type: Neutral
Formula: C13H23N2O3PS
SMILES:   S=P(Oc1cnc(nc1)C(C)(C)C)(OC(C)C)OCC
InChI:   InChI=1/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.378 g/mol  logS: -3.30339  SlogP: 3.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684972  Sterimol/B1: 2.5305  Sterimol/B2: 3.59079  Sterimol/B3: 3.91799
  Sterimol/B4: 7.25577  Sterimol/L: 15.7682 
 
 Surface and Volume Properties
  Accessible surface: 567.05  Positive charged surface: 385.21  Negative charged surface: 181.841  Volume: 305
  Hydrophobic surface: 380.061  Hydrophilic surface: 186.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.