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NCID-ZINC01737334

 MMsINC code: MMs02358311
Type: Neutral
Formula: C7H17O2PS
SMILES:   S=P(OCCC)(OCCC)C
InChI:   InChI=1/C7H17O2PS/c1-4-6-8-10(3,11)9-7-5-2/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.62852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.251 g/mol  logS: -1.92262  SlogP: 2.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530321  Sterimol/B1: 2.90856  Sterimol/B2: 2.9106  Sterimol/B3: 4.62874
  Sterimol/B4: 4.70213  Sterimol/L: 14.5133 
 
 Surface and Volume Properties
  Accessible surface: 433.465  Positive charged surface: 286.736  Negative charged surface: 146.729  Volume: 195.5
  Hydrophobic surface: 297.543  Hydrophilic surface: 135.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.