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PUBCHEM-ZINC06779251

 MMsINC code: MMs03859210
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCC)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H28N2O3S/c1-3-7-16(2)22-21(24)19-10-6-13-23(15-19)27(25,26)20-12-11-17-8-4-5-9-18(17)14-20/h4-5,8-9,11-12,14,16,19H,3,6-7,10,13,15H2,1-2H3,(H,22,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.02916  SlogP: 3.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686793  Sterimol/B1: 2.84193  Sterimol/B2: 4.39919  Sterimol/B3: 5.37307
  Sterimol/B4: 6.02494  Sterimol/L: 19.9638 
 
 Surface and Volume Properties
  Accessible surface: 671.025  Positive charged surface: 417.221  Negative charged surface: 244.149  Volume: 378.5
  Hydrophobic surface: 546.753  Hydrophilic surface: 124.272
 
 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.