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CHEMBLOCK-ZINC04144151

 MMsINC code: MMs00543735
Type: Neutral
Formula: C19H22N4O4S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1cc(N2CCOCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C19H22N4O4S/c24-19(18-2-1-13-28-18)22-7-5-20(6-8-22)15-3-4-16(23(25)26)17(14-15)21-9-11-27-12-10-21/h1-4,13-14H,5-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -4.1114  SlogP: 2.4553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719599  Sterimol/B1: 2.6159  Sterimol/B2: 3.39747  Sterimol/B3: 4.85731
  Sterimol/B4: 7.28869  Sterimol/L: 16.5835 
 
 Surface and Volume Properties
  Accessible surface: 628.003  Positive charged surface: 394.409  Negative charged surface: 233.594  Volume: 357.25
  Hydrophobic surface: 492.144  Hydrophilic surface: 135.859
 
 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.