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ASINEX-ZINC00196393

 MMsINC code: MMs00090172
Type: Neutral
Formula: C12H10N4O3S
SMILES:   s1c2c(nc1NC=1NC(CC(O)=O)C(=O)N=1)cccc2
InChI:   InChI=1/C12H10N4O3S/c17-9(18)5-7-10(19)15-11(13-7)16-12-14-6-3-1-2-4-8(6)20-12/h1-4,7H,5H2,(H,17,18)(H2,13,14,15,16,19)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=20.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.303 g/mol  logS: -3.22372  SlogP: 1.0373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217103  Sterimol/B1: 2.77112  Sterimol/B2: 3.31613  Sterimol/B3: 3.36023
  Sterimol/B4: 5.14507  Sterimol/L: 16.5562 
 
 Surface and Volume Properties
  Accessible surface: 492.379  Positive charged surface: 276.853  Negative charged surface: 215.527  Volume: 240.25
  Hydrophobic surface: 254.904  Hydrophilic surface: 237.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00090173
ASINEX-ZINC00196393