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CHEMDIV-ZINC05048225

 MMsINC code: MMs00983094
Type: Neutral
Formula: C21H25NO2S
SMILES:   s1c2-c3c(OCc2cc1C(=O)NC1CCCC(C)C1C)cccc3C
InChI:   InChI=1/C21H25NO2S/c1-12-6-4-8-16(14(12)3)22-21(23)18-10-15-11-24-17-9-5-7-13(2)19(17)20(15)25-18/h5,7,9-10,12,14,16H,4,6,8,11H2,1-3H3,(H,22,23)/t12-,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.502 g/mol  logS: -6.56769  SlogP: 5.43682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604627  Sterimol/B1: 2.22663  Sterimol/B2: 3.46672  Sterimol/B3: 4.59668
  Sterimol/B4: 7.48946  Sterimol/L: 17.7985 
 
 Surface and Volume Properties
  Accessible surface: 603.66  Positive charged surface: 385.377  Negative charged surface: 218.283  Volume: 348.375
  Hydrophobic surface: 511.346  Hydrophilic surface: 92.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.