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ENAMINE-ZINC03345029

 MMsINC code: MMs01385675
Type: Neutral
Formula: C12H8N3O3S-
SMILES:   S(Cc1c2c(oc1C(=O)[O-])cccc2)c1[nH]ncn1
InChI:   InChI=1/C12H9N3O3S/c16-11(17)10-8(5-19-12-13-6-14-15-12)7-3-1-2-4-9(7)18-10/h1-4,6H,5H2,(H,16,17)(H,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=19.3926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.28 g/mol  logS: -5.20252  SlogP: 1.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213751  Sterimol/B1: 2.43488  Sterimol/B2: 2.8597  Sterimol/B3: 3.0267
  Sterimol/B4: 7.04155  Sterimol/L: 14.9368 
 
 Surface and Volume Properties
  Accessible surface: 443.591  Positive charged surface: 214.605  Negative charged surface: 224.614  Volume: 227.25
  Hydrophobic surface: 222.014  Hydrophilic surface: 221.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01385676
ENAMINE-ZINC03345029