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NCID-ZINC01703015

MMsINC code: MMs02332174

Type: Neutral
Formula: C12H11N5O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)Cn1c2NC=NC(=O)c2nc1
InChI:   InChI=1/C12H11N5O3S/c13-21(19,20)9-3-1-8(2-4-9)5-17-7-16-10-11(17)14-6-15-12(10)18/h1-4,6-7H,5H2,(H2,13,19,20)(H,14,15,18)

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Potential Energy
Epot(MMFF94)=47.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.318 g/mol  logS: -3.04465  SlogP: 0.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102407  Sterimol/B1: 2.99523  Sterimol/B2: 3.60914  Sterimol/B3: 4.10716
  Sterimol/B4: 6.26862  Sterimol/L: 14.7732 
 
 Surface and Volume Properties
  Accessible surface: 486.697  Positive charged surface: 273.39  Negative charged surface: 213.308  Volume: 248.75
  Hydrophobic surface: 210.916  Hydrophilic surface: 275.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs02332175
NCID-ZINC01703015