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IBS-ZINC02353206

 MMsINC code: MMs01841040
Type: Neutral
Formula: C13H10N6O3S
SMILES:   S(CC(=O)Nc1ncccn1)c1[nH]c2c(n1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H10N6O3S/c20-11(18-12-14-4-1-5-15-12)7-23-13-16-9-3-2-8(19(21)22)6-10(9)17-13/h1-6H,7H2,(H,16,17)(H,14,15,18,20)

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Potential Energy
Epot(MMFF94)=38.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.328 g/mol  logS: -5.71898  SlogP: 1.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00193245  Sterimol/B1: 2.37228  Sterimol/B2: 2.37782  Sterimol/B3: 4.42959
  Sterimol/B4: 4.83661  Sterimol/L: 19.4191 
 
 Surface and Volume Properties
  Accessible surface: 547.902  Positive charged surface: 311.349  Negative charged surface: 236.554  Volume: 271.875
  Hydrophobic surface: 298.259  Hydrophilic surface: 249.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.