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CHEMDIV-ZINC03025269

 MMsINC code: MMs00904226
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCCC(C)C1C)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O3S/c1-16-7-13-21(14-8-16)29(27,28)24-15-19-9-11-20(12-10-19)23(26)25-22-6-4-5-17(2)18(22)3/h7-14,17-18,22,24H,4-6,15H2,1-3H3,(H,25,26)/t17-,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -5.79894  SlogP: 4.29442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474458  Sterimol/B1: 2.1663  Sterimol/B2: 4.12178  Sterimol/B3: 4.67292
  Sterimol/B4: 6.62295  Sterimol/L: 21.9473 
 
 Surface and Volume Properties
  Accessible surface: 713.487  Positive charged surface: 424.735  Negative charged surface: 288.752  Volume: 404.25
  Hydrophobic surface: 561.366  Hydrophilic surface: 152.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.