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CHEMSTAR-ZINC00041416

 MMsINC code: MMs01072355
Type: Neutral
Formula: C14H14N4O3S
SMILES:   S(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H14N4O3S/c1-9-6-10(2)16-14(15-9)22-8-13(19)17-11-4-3-5-12(7-11)18(20)21/h3-7H,8H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=66.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.357 g/mol  logS: -5.32432  SlogP: 2.73244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169046  Sterimol/B1: 2.04352  Sterimol/B2: 2.26974  Sterimol/B3: 3.43617
  Sterimol/B4: 6.84168  Sterimol/L: 18.4556 
 
 Surface and Volume Properties
  Accessible surface: 567.189  Positive charged surface: 297.197  Negative charged surface: 269.991  Volume: 281.75
  Hydrophobic surface: 381.475  Hydrophilic surface: 185.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.