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PUBCHEM-ZINC05678268

 MMsINC code: MMs03344968
Type: Neutral
Formula: C12H11N3O6S
SMILES:   S1CCC(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)C1=O
InChI:   InChI=1/C12H11N3O6S/c1-6-8(11(16)13-9-2-3-22-12(9)17)4-7(14(18)19)5-10(6)15(20)21/h4-5,9H,2-3H2,1H3,(H,13,16)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=109.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.301 g/mol  logS: -5.00174  SlogP: 1.57332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460275  Sterimol/B1: 1.969  Sterimol/B2: 3.17122  Sterimol/B3: 4.17983
  Sterimol/B4: 8.25499  Sterimol/L: 14.7638 
 
 Surface and Volume Properties
  Accessible surface: 498.711  Positive charged surface: 206.788  Negative charged surface: 291.923  Volume: 253.75
  Hydrophobic surface: 231.63  Hydrophilic surface: 267.081
 
 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.