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PUBCHEM-ZINC00568840

 MMsINC code: MMs02705590
Type: Neutral
Formula: C19H24N2O2S
SMILES:   S=C(NC1C2CC3CC1CC(C2)C3)NC(=O)COc1ccccc1
InChI:   InChI=1/C19H24N2O2S/c22-17(11-23-16-4-2-1-3-5-16)20-19(24)21-18-14-7-12-6-13(9-14)10-15(18)8-12/h1-5,12-15,18H,6-11H2,(H2,20,21,22,24)/t12-,13+,14-,15+,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.479 g/mol  logS: -5.77236  SlogP: 2.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412392  Sterimol/B1: 3.43017  Sterimol/B2: 3.86552  Sterimol/B3: 4.02247
  Sterimol/B4: 5.14944  Sterimol/L: 18.7879 
 
 Surface and Volume Properties
  Accessible surface: 596.296  Positive charged surface: 393.13  Negative charged surface: 203.166  Volume: 329.125
  Hydrophobic surface: 483.738  Hydrophilic surface: 112.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.