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COMGENEX-ZINC05096134

 MMsINC code: MMs01174226
Type: Neutral
Formula: C20H28N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC(C)C)C(CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O3S/c1-6-13(4)17(21-16(25)11-12(2)3)18(26)22-20-24-23-19(28-20)14-7-9-15(27-5)10-8-14/h7-10,12-13,17H,6,11H2,1-5H3,(H,21,25)(H,22,24,26)/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=100.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -6.91933  SlogP: 3.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477235  Sterimol/B1: 2.29458  Sterimol/B2: 2.66585  Sterimol/B3: 5.4813
  Sterimol/B4: 7.7482  Sterimol/L: 22.7807 
 
 Surface and Volume Properties
  Accessible surface: 709.933  Positive charged surface: 464.658  Negative charged surface: 245.275  Volume: 393.625
  Hydrophobic surface: 520.532  Hydrophilic surface: 189.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.