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ASINEX-ZINC04848371

 MMsINC code: MMs00378755
Type: Neutral
Formula: C19H26N4O3S2
SMILES:   s1cccc1CN(C(=O)CCC(=O)Nc1sccn1)CC(=O)NC(CC)(C)C
InChI:   InChI=1/C19H26N4O3S2/c1-4-19(2,3)22-16(25)13-23(12-14-6-5-10-27-14)17(26)8-7-15(24)21-18-20-9-11-28-18/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,22,25)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=79.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.574 g/mol  logS: -3.8193  SlogP: 3.5233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449642  Sterimol/B1: 3.17732  Sterimol/B2: 3.43741  Sterimol/B3: 3.51833
  Sterimol/B4: 9.73619  Sterimol/L: 20.3139 
 
 Surface and Volume Properties
  Accessible surface: 699.83  Positive charged surface: 424.919  Negative charged surface: 274.911  Volume: 391
  Hydrophobic surface: 516.219  Hydrophilic surface: 183.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.