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ENAMINE-ZINC03432432

 MMsINC code: MMs01438468
Type: Neutral
Formula: C18H22N2O2S2
SMILES:   s1cccc1CNC(=O)C(NC(=O)c1cc(ccc1)C)CCSC
InChI:   InChI=1/C18H22N2O2S2/c1-13-5-3-6-14(11-13)17(21)20-16(8-10-23-2)18(22)19-12-15-7-4-9-24-15/h3-7,9,11,16H,8,10,12H2,1-2H3,(H,19,22)(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -4.94572  SlogP: 3.49082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542032  Sterimol/B1: 2.36438  Sterimol/B2: 4.06268  Sterimol/B3: 4.66992
  Sterimol/B4: 7.8711  Sterimol/L: 19.0809 
 
 Surface and Volume Properties
  Accessible surface: 662.87  Positive charged surface: 354.993  Negative charged surface: 307.877  Volume: 349
  Hydrophobic surface: 553.912  Hydrophilic surface: 108.958
 
 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.