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CHEMDIV-ZINC03638497

MMsINC code: MMs00912846

Type: Neutral
Formula: C21H24N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC(CC)C)Cc1ccc(cc1)C
InChI:   InChI=1/C21H24N2O2S/c1-4-15(3)22-21(25)17-9-10-19-18(11-17)23(20(24)13-26-19)12-16-7-5-14(2)6-8-16/h5-11,15H,4,12-13H2,1-3H3,(H,22,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.89536  SlogP: 4.42862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107657  Sterimol/B1: 3.3242  Sterimol/B2: 3.97119  Sterimol/B3: 4.98606
  Sterimol/B4: 8.33525  Sterimol/L: 15.5036 
 
 Surface and Volume Properties
  Accessible surface: 639.434  Positive charged surface: 388.156  Negative charged surface: 251.278  Volume: 363.5
  Hydrophobic surface: 491.744  Hydrophilic surface: 147.69
 
 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.