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IFLAB-ZINC05255647

 MMsINC code: MMs02085484
Type: Neutral
Formula: C20H15N3O3S2
SMILES:   s1c(C)c(C)c(-c2sc3c(n2)cccc3)c1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H15N3O3S2/c1-11-12(2)27-20(17(11)19-21-15-8-3-4-9-16(15)28-19)22-18(24)13-6-5-7-14(10-13)23(25)26/h3-10H,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -7.95474  SlogP: 5.80214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025192  Sterimol/B1: 3.27151  Sterimol/B2: 3.47001  Sterimol/B3: 4.73756
  Sterimol/B4: 9.25721  Sterimol/L: 16.8454 
 
 Surface and Volume Properties
  Accessible surface: 636.249  Positive charged surface: 286.08  Negative charged surface: 350.168  Volume: 359.75
  Hydrophobic surface: 505.752  Hydrophilic surface: 130.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.