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ENAMINE-ZINC03210108

 MMsINC code: MMs01307314
Type: Neutral
Formula: C5H10NO2PS
SMILES:   S=P(OCC)(OCC)C#N
InChI:   InChI=1/C5H10NO2PS/c1-3-7-9(10,5-6)8-4-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.18 g/mol  logS: -1.95241  SlogP: 1.84998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842586  Sterimol/B1: 2.40455  Sterimol/B2: 2.89997  Sterimol/B3: 4.72739
  Sterimol/B4: 5.95607  Sterimol/L: 12.2692 
 
 Surface and Volume Properties
  Accessible surface: 381.199  Positive charged surface: 213.556  Negative charged surface: 167.643  Volume: 162.875
  Hydrophobic surface: 192.293  Hydrophilic surface: 188.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.