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IBS-ZINC02373259

 MMsINC code: MMs01846453
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S1\C(\N(C(=O)C1Cc1cc([N+](=O)[O-])ccc1)c1ccccc1)=C(/C(=O)NC)
\C#N
InChI:   InChI=1/C20H16N4O4S/c1-22-18(25)16(12-21)20-23(14-7-3-2-4-8-14)19(26)17(29-20)11-13-6-5-9-15(10-13)24(27)28/h2-10,17H,11H2,1H3,(H,22,25)/b20-16+/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -6.42816  SlogP: 2.76705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678123  Sterimol/B1: 2.4597  Sterimol/B2: 5.11088  Sterimol/B3: 5.28634
  Sterimol/B4: 5.49628  Sterimol/L: 16.3303 
 
 Surface and Volume Properties
  Accessible surface: 608.049  Positive charged surface: 313.688  Negative charged surface: 294.36  Volume: 355.25
  Hydrophobic surface: 366.333  Hydrophilic surface: 241.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.