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ENAMINE-ZINC05129840

 MMsINC code: MMs01591959
Type: Neutral
Formula: C15H13NO3S
SMILES:   s1c(ccc1\C=C\C(=O)c1cc([N+](=O)[O-])c(cc1)C)C
InChI:   InChI=1/C15H13NO3S/c1-10-3-5-12(9-14(10)16(18)19)15(17)8-7-13-6-4-11(2)20-13/h3-9H,1-2H3/b8-7+

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Potential Energy
Epot(MMFF94)=80.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -5.03427  SlogP: 4.16924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00631458  Sterimol/B1: 2.40779  Sterimol/B2: 2.46395  Sterimol/B3: 2.51233
  Sterimol/B4: 6.07664  Sterimol/L: 16.6873 
 
 Surface and Volume Properties
  Accessible surface: 518.787  Positive charged surface: 223.3  Negative charged surface: 295.486  Volume: 261.375
  Hydrophobic surface: 410.02  Hydrophilic surface: 108.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.