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IFLAB-ZINC04120130

 MMsINC code: MMs02017806
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1cccc1CC(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H15N3O3S2/c20-15(10-14-2-1-9-23-14)18-8-7-17-16(18)24-11-12-3-5-13(6-4-12)19(21)22/h1-6,9H,7-8,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -5.53005  SlogP: 3.59677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828112  Sterimol/B1: 2.49345  Sterimol/B2: 3.11462  Sterimol/B3: 4.40789
  Sterimol/B4: 9.85226  Sterimol/L: 15.1466 
 
 Surface and Volume Properties
  Accessible surface: 601.151  Positive charged surface: 313.365  Negative charged surface: 287.785  Volume: 312.625
  Hydrophobic surface: 455.05  Hydrophilic surface: 146.101
 
 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.