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CHEMBRIDGE-ZINC02810068

 MMsINC code: MMs00716837
Type: Neutral
Formula: C7H18NO2PS
SMILES:   S=P(OCC)(OCC)NCCC
InChI:   InChI=1/C7H18NO2PS/c1-4-7-8-11(12,9-5-2)10-6-3/h4-7H2,1-3H3,(H,8,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.5147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.266 g/mol  logS: -1.74535  SlogP: 2.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913975  Sterimol/B1: 2.7987  Sterimol/B2: 3.00625  Sterimol/B3: 4.7808
  Sterimol/B4: 6.05923  Sterimol/L: 13.3576 
 
 Surface and Volume Properties
  Accessible surface: 438.314  Positive charged surface: 292.212  Negative charged surface: 146.103  Volume: 203.5
  Hydrophobic surface: 280.666  Hydrophilic surface: 157.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.