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NIH-ZINC04111461

 MMsINC code: MMs02532357
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)Cc1sccc1)C
InChI:   InChI=1/C17H22N2O2S2/c1-13(18-16(20)12-14-4-2-10-22-14)17(15-5-3-11-23-15)19-6-8-21-9-7-19/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,18,20)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -3.4903  SlogP: 3.02577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873409  Sterimol/B1: 2.00376  Sterimol/B2: 5.08661  Sterimol/B3: 5.28242
  Sterimol/B4: 6.63025  Sterimol/L: 16.5422 
 
 Surface and Volume Properties
  Accessible surface: 588.794  Positive charged surface: 365.199  Negative charged surface: 223.595  Volume: 328.375
  Hydrophobic surface: 534.68  Hydrophilic surface: 54.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02532358
NIH-ZINC04111461