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IFLAB-ZINC05255566

 MMsINC code: MMs02085447
Type: Neutral
Formula: C17H14N4O5S
SMILES:   s1c2c(CCN(C2)C(OC)=O)c(C#N)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H14N4O5S/c1-26-17(23)20-7-6-10-12(8-18)16(27-14(10)9-20)19-15(22)11-4-2-3-5-13(11)21(24)25/h2-5H,6-7,9H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=83.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.388 g/mol  logS: -4.91479  SlogP: 3.17115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332438  Sterimol/B1: 3.03871  Sterimol/B2: 3.35608  Sterimol/B3: 4.16036
  Sterimol/B4: 7.78938  Sterimol/L: 18.4425 
 
 Surface and Volume Properties
  Accessible surface: 609.879  Positive charged surface: 353.945  Negative charged surface: 255.934  Volume: 327
  Hydrophobic surface: 409.048  Hydrophilic surface: 200.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.