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NCID-ZINC01595770

 MMsINC code: MMs02249997
Type: Neutral
Formula: C12H17N3O4S
SMILES:   S(=O)(=O)(NNC(C(C)(C)C)=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H17N3O4S/c1-9(12(2,3)4)13-14-20(18,19)11-7-5-10(6-8-11)15(16)17/h5-8,13-14H,1H2,2-4H3

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Potential Energy
Epot(MMFF94)=96.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -3.16747  SlogP: 1.9375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975374  Sterimol/B1: 3.80798  Sterimol/B2: 3.85081  Sterimol/B3: 4.18135
  Sterimol/B4: 5.81125  Sterimol/L: 14.4413 
 
 Surface and Volume Properties
  Accessible surface: 505.372  Positive charged surface: 230.225  Negative charged surface: 275.147  Volume: 263.625
  Hydrophobic surface: 260.781  Hydrophilic surface: 244.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.