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NCID-ZINC04429444

 MMsINC code: MMs02387476
Type: Ionized
Formula: C4H4N3O5S-
SMILES:   S(=O)(=O)([O-])NC1=CNC(=O)NC1=O
InChI:   InChI=1/C4H5N3O5S/c8-3-2(7-13(10,11)12)1-5-4(9)6-3/h1,7H,(H,10,11,12)(H2,5,6,8,9)/p-1

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Potential Energy
Epot(MMFF94)=-38.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.158 g/mol  logS: -0.26796  SlogP: -2.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686328  Sterimol/B1: 2.29187  Sterimol/B2: 2.45435  Sterimol/B3: 3.89645
  Sterimol/B4: 5.28964  Sterimol/L: 11.153 
 
 Surface and Volume Properties
  Accessible surface: 328.374  Positive charged surface: 121.887  Negative charged surface: 206.487  Volume: 137.5
  Hydrophobic surface: 28.9728  Hydrophilic surface: 299.4012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs02387475
NCID-ZINC04429444