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PUBCHEM-ZINC00212537

 MMsINC code: MMs02640193
Type: Neutral
Formula: C18H27N3OS
SMILES:   S=C1NC(CC(N1CC(=O)Nc1ccc(cc1)C(C)C)C)(C)C
InChI:   InChI=1/C18H27N3OS/c1-12(2)14-6-8-15(9-7-14)19-16(22)11-21-13(3)10-18(4,5)20-17(21)23/h6-9,12-13H,10-11H2,1-5H3,(H,19,22)(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.5 g/mol  logS: -5.78495  SlogP: 3.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715621  Sterimol/B1: 2.2473  Sterimol/B2: 2.50448  Sterimol/B3: 6.57286
  Sterimol/B4: 6.94618  Sterimol/L: 17.6587 
 
 Surface and Volume Properties
  Accessible surface: 605.726  Positive charged surface: 389.692  Negative charged surface: 216.034  Volume: 342.125
  Hydrophobic surface: 401.327  Hydrophilic surface: 204.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.