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CHEMBRIDGE-ZINC02920944

 MMsINC code: MMs00741444
Type: Neutral
Formula: C15H15N3O5S
SMILES:   s1c(C(=O)Nc2cc([N+](=O)[O-])ccc2)c(C)c(C(OCC)=O)c1N
InChI:   InChI=1/C15H15N3O5S/c1-3-23-15(20)11-8(2)12(24-13(11)16)14(19)17-9-5-4-6-10(7-9)18(21)22/h4-7H,3,16H2,1-2H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=86.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.367 g/mol  logS: -4.85332  SlogP: 2.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255066  Sterimol/B1: 2.27998  Sterimol/B2: 3.31161  Sterimol/B3: 4.53482
  Sterimol/B4: 6.42552  Sterimol/L: 19.1211 
 
 Surface and Volume Properties
  Accessible surface: 584.809  Positive charged surface: 300.37  Negative charged surface: 284.439  Volume: 297.625
  Hydrophobic surface: 365.088  Hydrophilic surface: 219.721
 
 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.