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COMGENEX-ZINC04914279

 MMsINC code: MMs01167799
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H26N4O2S/c1-5-7-15(24)20-16(13(4)6-2)17(25)21-19-23-22-18(26-19)14-10-8-12(3)9-11-14/h8-11,13,16H,5-7H2,1-4H3,(H,20,24)(H,21,23,25)/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=79.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -6.82765  SlogP: 3.78302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406605  Sterimol/B1: 2.37354  Sterimol/B2: 3.40218  Sterimol/B3: 4.22427
  Sterimol/B4: 8.06063  Sterimol/L: 21.1769 
 
 Surface and Volume Properties
  Accessible surface: 668.48  Positive charged surface: 409.764  Negative charged surface: 258.716  Volume: 367
  Hydrophobic surface: 507.094  Hydrophilic surface: 161.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.