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ACROSORGANICS-ZINC04284444

 MMsINC code: MMs00018103
Type: Neutral
Formula: C7H4N2O2S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1S
InChI:   InChI=1/C7H4N2O2S2/c10-9(11)4-1-2-5-6(3-4)13-7(12)8-5/h1-3H,(H,8,12)

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Potential Energy
Epot(MMFF94)=43.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -4.47994  SlogP: 2.4932  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38019e-07  Sterimol/B1: 2.18402  Sterimol/B2: 2.18679  Sterimol/B3: 2.79724
  Sterimol/B4: 5.34079  Sterimol/L: 12.7667 
 
 Surface and Volume Properties
  Accessible surface: 367.028  Positive charged surface: 119.242  Negative charged surface: 247.786  Volume: 164
  Hydrophobic surface: 190.544  Hydrophilic surface: 176.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.