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IFLAB-ZINC04120682

 MMsINC code: MMs02018226
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S(Cc1cc([N+](=O)[O-])ccc1)C1=NCCN1C(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C19H15N3O4S/c23-18(17-11-14-5-1-2-7-16(14)26-17)21-9-8-20-19(21)27-12-13-4-3-6-15(10-13)22(24)25/h1-7,10-11H,8-9,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -7.26016  SlogP: 4.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440154  Sterimol/B1: 3.14261  Sterimol/B2: 4.14483  Sterimol/B3: 4.83136
  Sterimol/B4: 7.06669  Sterimol/L: 19.6164 
 
 Surface and Volume Properties
  Accessible surface: 630.959  Positive charged surface: 344.454  Negative charged surface: 280.97  Volume: 335.75
  Hydrophobic surface: 473.676  Hydrophilic surface: 157.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.