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COMGENEX-ZINC00740840

 MMsINC code: MMs01126359
Type: Neutral
Formula: C22H29N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)CC(C)C)-c1ccccc1
InChI:   InChI=1/C22H29N3O2S/c1-16(2)13-25(21(27)18-11-7-4-8-12-18)14-20(26)24-22-23-19(15-28-22)17-9-5-3-6-10-17/h3,5-6,9-10,15-16,18H,4,7-8,11-14H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=83.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.559 g/mol  logS: -6.10537  SlogP: 4.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908336  Sterimol/B1: 2.18947  Sterimol/B2: 3.74944  Sterimol/B3: 4.63472
  Sterimol/B4: 10.9244  Sterimol/L: 17.7641 
 
 Surface and Volume Properties
  Accessible surface: 693.739  Positive charged surface: 440.546  Negative charged surface: 253.192  Volume: 396.375
  Hydrophobic surface: 577.396  Hydrophilic surface: 116.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.