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NCID-ZINC05064462

 MMsINC code: MMs02435838
Type: Neutral
Formula: C10H6N4O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H6N4O5S/c15-9(6-2-1-3-7(4-6)13(16)17)12-10-11-5-8(20-10)14(18)19/h1-5H,(H,11,12,15)

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Potential Energy
Epot(MMFF94)=66.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.247 g/mol  logS: -4.71796  SlogP: 2.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80166e-07  Sterimol/B1: 2.17876  Sterimol/B2: 2.19124  Sterimol/B3: 2.52826
  Sterimol/B4: 6.34252  Sterimol/L: 16.5054 
 
 Surface and Volume Properties
  Accessible surface: 465.757  Positive charged surface: 168.707  Negative charged surface: 297.05  Volume: 223.625
  Hydrophobic surface: 237.372  Hydrophilic surface: 228.385
 
 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.