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ENAMINE-ZINC03426368

 MMsINC code: MMs01434707
Type: Ionized
Formula: C12H8N3O2S-
SMILES:   s1cc(nc1)-c1nc2c(n1CC(=O)[O-])cccc2
InChI:   InChI=1/C12H9N3O2S/c16-11(17)5-15-10-4-2-1-3-8(10)14-12(15)9-6-18-7-13-9/h1-4,6-7H,5H2,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=31.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.281 g/mol  logS: -3.47897  SlogP: 1.1761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043408  Sterimol/B1: 2.65215  Sterimol/B2: 3.56873  Sterimol/B3: 3.79058
  Sterimol/B4: 6.23206  Sterimol/L: 12.8826 
 
 Surface and Volume Properties
  Accessible surface: 436.909  Positive charged surface: 203.979  Negative charged surface: 232.929  Volume: 221.375
  Hydrophobic surface: 302.748  Hydrophilic surface: 134.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01434706
ENAMINE-ZINC03426368