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COMGENEX-ZINC04796227

 MMsINC code: MMs01161828
Type: Neutral
Formula: C20H28N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCCC)C(CC)C)-c1cc(OC)ccc1
InChI:   InChI=1/C20H28N4O3S/c1-5-7-11-16(25)21-17(13(3)6-2)18(26)22-20-24-23-19(28-20)14-9-8-10-15(12-14)27-4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,25)(H,22,24,26)/t13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=89.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -6.91933  SlogP: 3.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373342  Sterimol/B1: 2.54181  Sterimol/B2: 2.55589  Sterimol/B3: 5.33876
  Sterimol/B4: 7.86333  Sterimol/L: 22.4395 
 
 Surface and Volume Properties
  Accessible surface: 716.333  Positive charged surface: 475.937  Negative charged surface: 240.396  Volume: 388.5
  Hydrophobic surface: 537.753  Hydrophilic surface: 178.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.