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CHEMBRIDGE-ZINC03872179

 MMsINC code: MMs00755152
Type: Neutral
Formula: C2H8NO3PS
SMILES:   S(P(O)(O)=O)CCN
InChI:   InChI=1/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)

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Potential Energy
Epot(MMFF94)=-61.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.13 g/mol  logS: 0.28382  SlogP: -1.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10497  Sterimol/B1: 2.87027  Sterimol/B2: 3.13931  Sterimol/B3: 3.42624
  Sterimol/B4: 3.49399  Sterimol/L: 10.1402 
 
 Surface and Volume Properties
  Accessible surface: 311.952  Positive charged surface: 184.539  Negative charged surface: 127.413  Volume: 120.375
  Hydrophobic surface: 70.5426  Hydrophilic surface: 241.4094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00755153
CHEMBRIDGE-ZINC03872179