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AURORAFEINCHEMIE-ZINC03838895

 MMsINC code: MMs00456628
Type: Neutral
Formula: C16H22N4O3S
SMILES:   s1cccc1CC1NC(=O)C2N(CC(NC(=O)NC(C)C)C2)C1=O
InChI:   InChI=1/C16H22N4O3S/c1-9(2)17-16(23)18-10-6-13-14(21)19-12(15(22)20(13)8-10)7-11-4-3-5-24-11/h3-5,9-10,12-13H,6-8H2,1-2H3,(H,19,21)(H2,17,18,23)/t10-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.443 g/mol  logS: -2.63339  SlogP: 0.46607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0424665  Sterimol/B1: 2.29192  Sterimol/B2: 2.86036  Sterimol/B3: 4.48781
  Sterimol/B4: 5.51669  Sterimol/L: 19.7899 
 
 Surface and Volume Properties
  Accessible surface: 610.308  Positive charged surface: 384.975  Negative charged surface: 225.333  Volume: 322.625
  Hydrophobic surface: 426.26  Hydrophilic surface: 184.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.