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NCID-ZINC01726409

 MMsINC code: MMs02350105
Type: Neutral
Formula: C6H16NO3PS
SMILES:   S=P(OC)(OC)NCCCOC
InChI:   InChI=1/C6H16NO3PS/c1-8-6-4-5-7-11(12,9-2)10-3/h4-6H2,1-3H3,(H,7,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.29657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.238 g/mol  logS: -0.90636  SlogP: 1.1298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631323  Sterimol/B1: 2.60773  Sterimol/B2: 3.45368  Sterimol/B3: 4.22865
  Sterimol/B4: 4.63488  Sterimol/L: 14.3725 
 
 Surface and Volume Properties
  Accessible surface: 423.392  Positive charged surface: 330.192  Negative charged surface: 93.2002  Volume: 195
  Hydrophobic surface: 318.588  Hydrophilic surface: 104.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.