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ENAMINE-ZINC03466219

 MMsINC code: MMs01459683
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1ccc(C)c1C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O
InChI:   InChI=1/C15H14N2O5S/c1-9-6-7-23-13(9)15(19)22-10(2)14(18)16-11-4-3-5-12(8-11)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=88.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -4.84762  SlogP: 3.14872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346842  Sterimol/B1: 2.14087  Sterimol/B2: 3.32127  Sterimol/B3: 4.56897
  Sterimol/B4: 5.47877  Sterimol/L: 18.2899 
 
 Surface and Volume Properties
  Accessible surface: 569.859  Positive charged surface: 258.763  Negative charged surface: 311.097  Volume: 287.375
  Hydrophobic surface: 405.681  Hydrophilic surface: 164.178
 
 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.