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COMGENEX-ZINC04925242

 MMsINC code: MMs01169752
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CCCC1)C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H26N4O2S/c1-12(2)16(21-17(25)14-6-4-5-7-14)18(26)22-20-24-23-19(27-20)15-10-8-13(3)9-11-15/h8-12,14,16H,4-7H2,1-3H3,(H,21,25)(H,22,24,26)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=77.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -6.92738  SlogP: 3.78302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391512  Sterimol/B1: 3.26177  Sterimol/B2: 3.83599  Sterimol/B3: 4.28487
  Sterimol/B4: 7.34248  Sterimol/L: 21.1829 
 
 Surface and Volume Properties
  Accessible surface: 684.925  Positive charged surface: 422.002  Negative charged surface: 262.923  Volume: 371.5
  Hydrophobic surface: 544.482  Hydrophilic surface: 140.443
 
 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.