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CHEMDIV-ZINC04598502

 MMsINC code: MMs00939040
Type: Neutral
Formula: C19H27N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCCCC1)C
InChI:   InChI=1/C19H27N3O3S/c1-14(13-19(23)20-15-8-4-2-3-5-9-15)12-18-21-16-10-6-7-11-17(16)26(24,25)22-18/h6-7,10-11,14-15H,2-5,8-9,12-13H2,1H3,(H,20,23)(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -4.72295  SlogP: 3.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431539  Sterimol/B1: 2.42356  Sterimol/B2: 3.98126  Sterimol/B3: 4.80998
  Sterimol/B4: 5.82789  Sterimol/L: 18.3679 
 
 Surface and Volume Properties
  Accessible surface: 632.847  Positive charged surface: 412.679  Negative charged surface: 220.168  Volume: 352.875
  Hydrophobic surface: 483.88  Hydrophilic surface: 148.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.