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COMGENEX-ZINC04716771

 MMsINC code: MMs01154513
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(CCCC)C(=O)NC(C)(C)C)c1ccccc1
InChI:   InChI=1/C24H33N3O2S/c1-5-6-14-26(23(29)25-24(2,3)4)17-21(28)27-15-12-20-19(13-16-30-20)22(27)18-10-8-7-9-11-18/h7-11,13,16,22H,5-6,12,14-15,17H2,1-4H3,(H,25,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -5.11709  SlogP: 4.92787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959106  Sterimol/B1: 2.23253  Sterimol/B2: 3.57657  Sterimol/B3: 4.15984
  Sterimol/B4: 10.089  Sterimol/L: 15.7636 
 
 Surface and Volume Properties
  Accessible surface: 744.975  Positive charged surface: 471.934  Negative charged surface: 273.041  Volume: 433.5
  Hydrophobic surface: 634.205  Hydrophilic surface: 110.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.