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IFLAB-ZINC04039953

 MMsINC code: MMs02009401
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S\C(=N/N=C\c1ccc([N+](=O)[O-])cc1)\N
InChI:   InChI=1/C8H8N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H3,9,11,15)/b10-5-

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Potential Energy
Epot(MMFF94)=97.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -3.80566  SlogP: 1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00458167  Sterimol/B1: 2.1395  Sterimol/B2: 2.46058  Sterimol/B3: 4.3805
  Sterimol/B4: 4.8247  Sterimol/L: 13.8696 
 
 Surface and Volume Properties
  Accessible surface: 413.773  Positive charged surface: 194.676  Negative charged surface: 219.097  Volume: 188.5
  Hydrophobic surface: 166.395  Hydrophilic surface: 247.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.