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PUBCHEM-ZINC02069495

 MMsINC code: MMs02868949
Type: Neutral
Formula: C16H22N2OS
SMILES:   S1CCN=C1NC(=O)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C16H22N2OS/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(19)18-16-17-8-9-20-16/h4-7,11-12H,8-10H2,1-3H3,(H,17,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.431 g/mol  logS: -5.49259  SlogP: 3.20757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572524  Sterimol/B1: 2.7923  Sterimol/B2: 3.00602  Sterimol/B3: 3.99925
  Sterimol/B4: 7.32863  Sterimol/L: 16.4528 
 
 Surface and Volume Properties
  Accessible surface: 553.606  Positive charged surface: 381.54  Negative charged surface: 172.067  Volume: 294.75
  Hydrophobic surface: 401.151  Hydrophilic surface: 152.455
 
 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.