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PUBCHEM-ZINC04378620

 MMsINC code: MMs03117752
Type: Neutral
Formula: C19H24N4O3S
SMILES:   s1cc(nc1NC(=O)CN(CC1OCCC1)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C19H24N4O3S/c1-14-13-27-18(21-14)22-17(24)12-23(11-16-8-5-9-26-16)19(25)20-10-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,20,25)(H,21,22,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.74245  SlogP: 3.04722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658494  Sterimol/B1: 3.5458  Sterimol/B2: 3.98031  Sterimol/B3: 4.80045
  Sterimol/B4: 6.85272  Sterimol/L: 18.8996 
 
 Surface and Volume Properties
  Accessible surface: 677.791  Positive charged surface: 447.766  Negative charged surface: 230.024  Volume: 366.625
  Hydrophobic surface: 569.061  Hydrophilic surface: 108.73
 
 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.