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COMGENEX-ZINC04916339

 MMsINC code: MMs01168172
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CCCCC1)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H30N4O2S/c1-4-15(3)18(23-19(27)16-8-6-5-7-9-16)20(28)24-22-26-25-21(29-22)17-12-10-14(2)11-13-17/h10-13,15-16,18H,4-9H2,1-3H3,(H,23,27)(H,24,26,28)/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=85.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -7.95782  SlogP: 4.56322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381229  Sterimol/B1: 2.16388  Sterimol/B2: 2.2342  Sterimol/B3: 5.32582
  Sterimol/B4: 9.2862  Sterimol/L: 21.823 
 
 Surface and Volume Properties
  Accessible surface: 724.165  Positive charged surface: 463.105  Negative charged surface: 261.06  Volume: 404.625
  Hydrophobic surface: 584.708  Hydrophilic surface: 139.457
 
 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.