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PUBCHEM-ZINC05488977

 MMsINC code: MMs03284257
Type: Ionized
Formula: C10H12N3O3S-
SMILES:   S(CC(=O)NCC(=O)[O-])c1nc(cc(n1)C)C
InChI:   InChI=1/C10H13N3O3S/c1-6-3-7(2)13-10(12-6)17-5-8(14)11-4-9(15)16/h3H,4-5H2,1-2H3,(H,11,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=20.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.29 g/mol  logS: -2.96652  SlogP: -0.94836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517569  Sterimol/B1: 2.07045  Sterimol/B2: 3.72822  Sterimol/B3: 4.22701
  Sterimol/B4: 7.24849  Sterimol/L: 15.6468 
 
 Surface and Volume Properties
  Accessible surface: 485.58  Positive charged surface: 275.778  Negative charged surface: 209.802  Volume: 225.5
  Hydrophobic surface: 281.629  Hydrophilic surface: 203.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03284256
PUBCHEM-ZINC05488977