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ANALYTICONDISCOVERY-ZINC08299646

 MMsINC code: MMs00041047
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)NC(C)C)C2=O)cc1
InChI:   InChI=1/C20H22N4O3S/c1-11(2)21-20(27)23-15-7-8-24-17(15)18(25)22-14-6-5-12(10-13(14)19(24)26)16-4-3-9-28-16/h3-6,9-11,15,17H,7-8H2,1-2H3,(H,22,25)(H2,21,23,27)/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.8437  SlogP: 2.6579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0953292  Sterimol/B1: 2.73253  Sterimol/B2: 3.27283  Sterimol/B3: 6.01719
  Sterimol/B4: 6.32936  Sterimol/L: 19.0533 
 
 Surface and Volume Properties
  Accessible surface: 656.519  Positive charged surface: 385.33  Negative charged surface: 271.19  Volume: 365.125
  Hydrophobic surface: 471.665  Hydrophilic surface: 184.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.