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ENAMINE-ZINC03384540

 MMsINC code: MMs01409441
Type: Neutral
Formula: C20H18N4O7S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(ccc1)C(=O)Nc1ccc(OC
)nc1
InChI:   InChI=1/C20H18N4O7S/c1-30-18-8-7-15(24(26)27)11-17(18)23-32(28,29)16-5-3-4-13(10-16)20(25)22-14-6-9-19(31-2)21-12-14/h3-12,23H,1-2H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.451 g/mol  logS: -4.96082  SlogP: 3.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112789  Sterimol/B1: 2.05362  Sterimol/B2: 4.7866  Sterimol/B3: 7.09189
  Sterimol/B4: 7.59589  Sterimol/L: 18.0915 
 
 Surface and Volume Properties
  Accessible surface: 676.798  Positive charged surface: 402.525  Negative charged surface: 274.273  Volume: 381.25
  Hydrophobic surface: 470.186  Hydrophilic surface: 206.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.