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PUBCHEM-ZINC05487899

 MMsINC code: MMs03283689
Type: Neutral
Formula: C10H15N2O5PS
SMILES:   S1CCNC1c1c([O-])c([nH+]cc1COP(O)(O)=O)C
InChI:   InChI=1/C10H15N2O5PS/c1-6-9(13)8(10-11-2-3-19-10)7(4-12-6)5-17-18(14,15)16/h4,10-11,13H,2-3,5H2,1H3,(H2,14,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-25.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.279 g/mol  logS: -0.63479  SlogP: 0.18892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696485  Sterimol/B1: 2.34242  Sterimol/B2: 3.27048  Sterimol/B3: 3.69938
  Sterimol/B4: 8.70411  Sterimol/L: 13.6089 
 
 Surface and Volume Properties
  Accessible surface: 501.584  Positive charged surface: 322.047  Negative charged surface: 179.537  Volume: 249
  Hydrophobic surface: 230.225  Hydrophilic surface: 271.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03283690
PUBCHEM-ZINC05487899