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COMGENEX-ZINC05095810

 MMsINC code: MMs01174010
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC1CCCC1)C)-c1cc(OC)ccc1
InChI:   InChI=1/C20H26N4O3S/c1-13(21-17(25)11-10-14-6-3-4-7-14)18(26)22-20-24-23-19(28-20)15-8-5-9-16(12-15)27-2/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,21,25)(H,22,24,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=81.0529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -7.44419  SlogP: 3.6273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144778  Sterimol/B1: 2.16686  Sterimol/B2: 2.52498  Sterimol/B3: 4.31261
  Sterimol/B4: 8.19709  Sterimol/L: 23.5297 
 
 Surface and Volume Properties
  Accessible surface: 711.423  Positive charged surface: 477.56  Negative charged surface: 233.863  Volume: 381.125
  Hydrophobic surface: 552.577  Hydrophilic surface: 158.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.