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NANOSIN-ZINC01881815

 MMsINC code: MMs02199559
Type: Neutral
Formula: C20H13N3O3S
SMILES:   s1c2c(nc1-c1ccccc1\N=C\c1cc([N+](=O)[O-])ccc1O)cccc2
InChI:   InChI=1/C20H13N3O3S/c24-18-10-9-14(23(25)26)11-13(18)12-21-16-6-2-1-5-15(16)20-22-17-7-3-4-8-19(17)27-20/h1-12,24H/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.408 g/mol  logS: -7.10867  SlogP: 5.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633702  Sterimol/B1: 2.70834  Sterimol/B2: 3.95381  Sterimol/B3: 4.01447
  Sterimol/B4: 10.6777  Sterimol/L: 16.1423 
 
 Surface and Volume Properties
  Accessible surface: 597.708  Positive charged surface: 305.268  Negative charged surface: 292.44  Volume: 331.25
  Hydrophobic surface: 453.712  Hydrophilic surface: 143.996
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.