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PUBCHEM-ZINC06175515

 MMsINC code: MMs03581648
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H26N2O3S/c1-18(19-8-3-2-4-9-19)25-24(27)22-12-7-15-26(17-22)30(28,29)23-14-13-20-10-5-6-11-21(20)16-23/h2-6,8-11,13-14,16,18,22H,7,12,15,17H2,1H3,(H,25,27)/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.75286  SlogP: 4.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134994  Sterimol/B1: 2.16678  Sterimol/B2: 5.04813  Sterimol/B3: 6.10511
  Sterimol/B4: 6.93767  Sterimol/L: 17.8557 
 
 Surface and Volume Properties
  Accessible surface: 701.115  Positive charged surface: 393.546  Negative charged surface: 298.175  Volume: 404.125
  Hydrophobic surface: 597.652  Hydrophilic surface: 103.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.