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CHEMDIV-ZINC00223853

 MMsINC code: MMs00844139
Type: Neutral
Formula: C12H10N4O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCc1ncccc1
InChI:   InChI=1/C12H10N4O2S2/c17-20(18,14-8-9-4-1-2-7-13-9)11-6-3-5-10-12(11)16-19-15-10/h1-7,14H,8H2

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Potential Energy
Epot(MMFF94)=38.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.37 g/mol  logS: -2.39529  SlogP: 1.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109414  Sterimol/B1: 2.33693  Sterimol/B2: 3.68835  Sterimol/B3: 5.37917
  Sterimol/B4: 5.90005  Sterimol/L: 14.1644 
 
 Surface and Volume Properties
  Accessible surface: 482.447  Positive charged surface: 274.824  Negative charged surface: 207.623  Volume: 248.625
  Hydrophobic surface: 292.676  Hydrophilic surface: 189.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.