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CHEMDIV-ZINC06914134

 MMsINC code: MMs01060375
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CCCC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C19H21N3O4S/c1-26-15-11-9-14(10-12-15)13-20-19(23)8-4-7-18-21-16-5-2-3-6-17(16)27(24,25)22-18/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,20,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.03965  SlogP: 2.7702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280509  Sterimol/B1: 2.76769  Sterimol/B2: 3.702  Sterimol/B3: 4.70526
  Sterimol/B4: 5.75299  Sterimol/L: 21.8825 
 
 Surface and Volume Properties
  Accessible surface: 679.83  Positive charged surface: 429.41  Negative charged surface: 250.42  Volume: 349.875
  Hydrophobic surface: 511.281  Hydrophilic surface: 168.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.