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CHEMDIV-ZINC00260898

MMsINC code: MMs00847404

Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCCC1C)CC
InChI:   InChI=1/C18H24N2O2S/c1-3-20-15-10-13(8-9-16(15)23-11-17(20)21)18(22)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,22)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.4604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -4.79747  SlogP: 3.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944257  Sterimol/B1: 2.55434  Sterimol/B2: 3.84809  Sterimol/B3: 4.9721
  Sterimol/B4: 7.36639  Sterimol/L: 15.4736 
 
 Surface and Volume Properties
  Accessible surface: 565.249  Positive charged surface: 371.562  Negative charged surface: 193.687  Volume: 324.625
  Hydrophobic surface: 425.298  Hydrophilic surface: 139.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.