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ASINEX-ZINC04512946

 MMsINC code: MMs00347146
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(CC(=O)NC1C2CC(C1)CC2)c1oc(nn1)-c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C19H22N4O3S/c1-11(24)20-15-4-2-3-14(9-15)18-22-23-19(26-18)27-10-17(25)21-16-8-12-5-6-13(16)7-12/h2-4,9,12-13,16H,5-8,10H2,1H3,(H,20,24)(H,21,25)/t12-,13+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=84.0632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -6.92794  SlogP: 3.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167515  Sterimol/B1: 2.17455  Sterimol/B2: 3.49426  Sterimol/B3: 3.58035
  Sterimol/B4: 8.30481  Sterimol/L: 21.4963 
 
 Surface and Volume Properties
  Accessible surface: 670.39  Positive charged surface: 414.716  Negative charged surface: 255.674  Volume: 356.875
  Hydrophobic surface: 476.753  Hydrophilic surface: 193.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.