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PUBCHEM-ZINC05816329

 MMsINC code: MMs03395496
Type: Neutral
Formula: C12H11N3O6S
SMILES:   S1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChI:   InChI=1/C12H11N3O6S/c16-11(13-9-3-4-22-12(9)17)5-7-1-2-8(14(18)19)6-10(7)15(20)21/h1-2,6,9H,3-5H2,(H,13,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=91.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.301 g/mol  logS: -4.90274  SlogP: 1.19377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713146  Sterimol/B1: 2.4285  Sterimol/B2: 3.21212  Sterimol/B3: 3.58727
  Sterimol/B4: 6.4795  Sterimol/L: 15.8082 
 
 Surface and Volume Properties
  Accessible surface: 500.757  Positive charged surface: 226.058  Negative charged surface: 274.699  Volume: 254.75
  Hydrophobic surface: 243.128  Hydrophilic surface: 257.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.