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PUBCHEM-ZINC05996312

 MMsINC code: MMs03480285
Type: Neutral
Formula: C7H19N2O3PS
SMILES:   S(P(O)(O)=O)CCNCCCCNC
InChI:   InChI=1/C7H19N2O3PS/c1-8-4-2-3-5-9-6-7-14-13(10,11)12/h8-9H,2-7H2,1H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=-64.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.28 g/mol  logS: 0.03776  SlogP: -0.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044325  Sterimol/B1: 3.02751  Sterimol/B2: 3.21299  Sterimol/B3: 3.68318
  Sterimol/B4: 4.38578  Sterimol/L: 17.1529 
 
 Surface and Volume Properties
  Accessible surface: 495.335  Positive charged surface: 364.27  Negative charged surface: 131.065  Volume: 222.375
  Hydrophobic surface: 277.562  Hydrophilic surface: 217.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03480286
PUBCHEM-ZINC05996312