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NCID-ZINC05722979

 MMsINC code: MMs02489752
Type: Neutral
Formula: C7H10N4O6S2
SMILES:   S(=O)(=O)(NNS(=O)(=O)NC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H10N4O6S2/c1-8-19(16,17)10-9-18(14,15)7-4-2-3-6(5-7)11(12)13/h2-5,8-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.311 g/mol  logS: -2.19604  SlogP: -1.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157974  Sterimol/B1: 1.969  Sterimol/B2: 4.55394  Sterimol/B3: 4.8018
  Sterimol/B4: 6.03177  Sterimol/L: 12.9344 
 
 Surface and Volume Properties
  Accessible surface: 470.668  Positive charged surface: 212.996  Negative charged surface: 257.672  Volume: 224.375
  Hydrophobic surface: 207.699  Hydrophilic surface: 262.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.