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PUBCHEM-ZINC05133444

 MMsINC code: MMs03208363
Type: Ionized
Formula: C11H19N3O2PS-
SMILES:   S=P(NC1CCC(CC1)C(=O)[O-])(N1CC1)N1CC1
InChI:   InChI=1/C11H20N3O2PS/c15-11(16)9-1-3-10(4-2-9)12-17(18,13-5-6-13)14-7-8-14/h9-10H,1-8H2,(H,12,18)(H,15,16)/p-1/t9-,10-

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Potential Energy
Epot(MMFF94)=12.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.332 g/mol  logS: -0.86494  SlogP: -0.2596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125211  Sterimol/B1: 3.20904  Sterimol/B2: 3.64833  Sterimol/B3: 4.8701
  Sterimol/B4: 6.08113  Sterimol/L: 13.3415 
 
 Surface and Volume Properties
  Accessible surface: 490.869  Positive charged surface: 283.041  Negative charged surface: 207.828  Volume: 265.375
  Hydrophobic surface: 342.26  Hydrophilic surface: 148.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03208362
PUBCHEM-ZINC05133444