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PUBCHEM-ZINC03872678

 MMsINC code: MMs03081387
Type: Ionized
Formula: C7H12N3O4S-
SMILES:   S(C(CC(=O)[O-])C(=O)[O-])CCNC(=[NH2+])N
InChI:   InChI=1/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-66.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.256 g/mol  logS: -1.27307  SlogP: -5.3585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111051  Sterimol/B1: 2.63438  Sterimol/B2: 2.98941  Sterimol/B3: 4.86237
  Sterimol/B4: 4.8661  Sterimol/L: 13.2085 
 
 Surface and Volume Properties
  Accessible surface: 410.865  Positive charged surface: 249.16  Negative charged surface: 161.705  Volume: 195.25
  Hydrophobic surface: 105.732  Hydrophilic surface: 305.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 3
  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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Parent related molecule:


MMs03081386
PUBCHEM-ZINC03872678