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PUBCHEM-ZINC03869303

 MMsINC code: MMs03078436
Type: Ionized
Formula: C12H20N2O9PS-3
SMILES:   SCC(NC(=O)CCNC(=O)C(O)C(COP(=O)([O-])[O-])(C)C)C(=O)[O-]
InChI:   InChI=1/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-3/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=26.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.337 g/mol  logS: -1.1932  SlogP: -5.1806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1077  Sterimol/B1: 2.54139  Sterimol/B2: 4.35822  Sterimol/B3: 6.19691
  Sterimol/B4: 6.52277  Sterimol/L: 15.8944 
 
 Surface and Volume Properties
  Accessible surface: 612.963  Positive charged surface: 288.032  Negative charged surface: 324.931  Volume: 322.625
  Hydrophobic surface: 211.828  Hydrophilic surface: 401.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 5  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03078435
PUBCHEM-ZINC03869303