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COMGENEX-ZINC04527278

 MMsINC code: MMs01145315
Type: Neutral
Formula: C20H28N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCCC)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O3S/c1-5-6-7-8-16(25)21-17(13(2)3)18(26)22-20-24-23-19(28-20)14-9-11-15(27-4)12-10-14/h9-13,17H,5-8H2,1-4H3,(H,21,25)(H,22,24,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=82.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -6.91933  SlogP: 3.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202987  Sterimol/B1: 2.53331  Sterimol/B2: 3.12523  Sterimol/B3: 3.84689
  Sterimol/B4: 7.4799  Sterimol/L: 25.5674 
 
 Surface and Volume Properties
  Accessible surface: 725.079  Positive charged surface: 483.447  Negative charged surface: 241.632  Volume: 392.125
  Hydrophobic surface: 540.785  Hydrophilic surface: 184.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.