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MAYBRIDGE-ZINC01037566

 MMsINC code: MMs02152258
Type: Neutral
Formula: C11H8N4O2S
SMILES:   S(C)c1n[nH]c(-c2cc([N+](=O)[O-])ccc2)c1C#N
InChI:   InChI=1/C11H8N4O2S/c1-18-11-9(6-12)10(13-14-11)7-3-2-4-8(5-7)15(16)17/h2-5H,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=50.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.277 g/mol  logS: -4.68992  SlogP: 2.57848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357459  Sterimol/B1: 2.71625  Sterimol/B2: 3.44708  Sterimol/B3: 4.14979
  Sterimol/B4: 5.45295  Sterimol/L: 15.0954 
 
 Surface and Volume Properties
  Accessible surface: 457.022  Positive charged surface: 192.976  Negative charged surface: 264.046  Volume: 222.625
  Hydrophobic surface: 216.339  Hydrophilic surface: 240.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.