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COMGENEX-ZINC04379225

 MMsINC code: MMs01134915
Type: Neutral
Formula: C19H27N5O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NCCCC)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H27N5O3S/c1-5-6-11-20-18(26)21-15(12(2)3)16(25)22-19-24-23-17(28-19)13-7-9-14(27-4)10-8-13/h7-10,12,15H,5-6,11H2,1-4H3,(H2,20,21,26)(H,22,24,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.523 g/mol  logS: -6.04996  SlogP: 3.2761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264972  Sterimol/B1: 2.47465  Sterimol/B2: 3.23221  Sterimol/B3: 3.72333
  Sterimol/B4: 8.36579  Sterimol/L: 24.9766 
 
 Surface and Volume Properties
  Accessible surface: 726.796  Positive charged surface: 486.679  Negative charged surface: 240.117  Volume: 387
  Hydrophobic surface: 519.448  Hydrophilic surface: 207.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.