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NCID-ZINC01586176

 MMsINC code: MMs02242389
Type: Ionized
Formula: C6H7N2O2S-
SMILES:   s1ccnc1NC(C(=O)[O-])C
InChI:   InChI=1/C6H8N2O2S/c1-4(5(9)10)8-6-7-2-3-11-6/h2-4H,1H3,(H,7,8)(H,9,10)/p-1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.2 g/mol  logS: -1.23621  SlogP: -0.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849796  Sterimol/B1: 2.20788  Sterimol/B2: 2.4579  Sterimol/B3: 3.56733
  Sterimol/B4: 4.95555  Sterimol/L: 11.0557 
 
 Surface and Volume Properties
  Accessible surface: 337.726  Positive charged surface: 177.761  Negative charged surface: 159.965  Volume: 146.875
  Hydrophobic surface: 194.817  Hydrophilic surface: 142.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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:


MMs02242388
NCID-ZINC01586176