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PUBCHEM-ZINC03872679

 MMsINC code: MMs03081389
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-55.8151 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: 0.0900869  Sterimol/B1: 2.91749  Sterimol/B2: 3.3489  Sterimol/B3: 3.89256
  Sterimol/B4: 5.49961  Sterimol/L: 12.5268 
 
 Surface and Volume Properties
  Accessible surface: 404.01  Positive charged surface: 234.785  Negative charged surface: 169.224  Volume: 194.625
  Hydrophobic surface: 91.326  Hydrophilic surface: 312.684
 
 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:


MMs03081388
PUBCHEM-ZINC03872679