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VITASM-ZINC04676931

 MMsINC code: MMs03955321
Type: Neutral
Formula: C16H11N3O5S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H11N3O5S/c20-14-7-10(3-6-12(14)15(21)22)17-16-18-13(8-25-16)9-1-4-11(5-2-9)19(23)24/h1-8,20H,(H,17,18)(H,21,22)

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Potential Energy
Epot(MMFF94)=105.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.346 g/mol  logS: -5.26943  SlogP: 3.8657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148171  Sterimol/B1: 2.86793  Sterimol/B2: 3.11978  Sterimol/B3: 3.12946
  Sterimol/B4: 4.93974  Sterimol/L: 19.8961 
 
 Surface and Volume Properties
  Accessible surface: 567.163  Positive charged surface: 266.831  Negative charged surface: 300.332  Volume: 294.5
  Hydrophobic surface: 311.327  Hydrophilic surface: 255.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03955322
VITASM-ZINC04676931