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COMGENEX-ZINC04735030

 MMsINC code: MMs01156457
Type: Neutral
Formula: C19H26N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCC)C(CC)C)-c1ccccc1
InChI:   InChI=1/C19H26N4O2S/c1-4-6-12-15(24)20-16(13(3)5-2)17(25)21-19-23-22-18(26-19)14-10-8-7-9-11-14/h7-11,13,16H,4-6,12H2,1-3H3,(H,20,24)(H,21,23,25)/t13-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=76.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -6.86895  SlogP: 3.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461119  Sterimol/B1: 2.54438  Sterimol/B2: 2.62912  Sterimol/B3: 5.11336
  Sterimol/B4: 7.42013  Sterimol/L: 21.7871 
 
 Surface and Volume Properties
  Accessible surface: 673.138  Positive charged surface: 416.369  Negative charged surface: 256.769  Volume: 366.25
  Hydrophobic surface: 506.554  Hydrophilic surface: 166.584
 
 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.