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CHEMDIV-ZINC06768656

 MMsINC code: MMs01018058
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2c(CCCC2)c(C(NC(=O)Nc2ccccc2OCC)C)c1-n1cccc1
InChI:   InChI=1/C23H27N3O2S/c1-3-28-19-12-6-5-11-18(19)25-23(27)24-16(2)21-17-10-4-7-13-20(17)29-22(21)26-14-8-9-15-26/h5-6,8-9,11-12,14-16H,3-4,7,10,13H2,1-2H3,(H2,24,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.1158  SlogP: 5.79444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160066  Sterimol/B1: 2.58123  Sterimol/B2: 3.79459  Sterimol/B3: 6.30074
  Sterimol/B4: 9.45028  Sterimol/L: 15.1099 
 
 Surface and Volume Properties
  Accessible surface: 705.672  Positive charged surface: 436.557  Negative charged surface: 269.116  Volume: 399.625
  Hydrophobic surface: 587.901  Hydrophilic surface: 117.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.