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ENAMINE-ZINC06906271

 MMsINC code: MMs01712311
Type: Neutral
Formula: C14H22N2O3S2
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CSC(C)(C)C
InChI:   InChI=1/C14H22N2O3S2/c1-14(2,3)20-10-13(17)16-9-8-11-4-6-12(7-5-11)21(15,18)19/h4-7H,8-10H2,1-3H3,(H,16,17)(H2,15,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.473 g/mol  logS: -3.7926  SlogP: 1.52437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354389  Sterimol/B1: 2.3712  Sterimol/B2: 2.76969  Sterimol/B3: 4.03746
  Sterimol/B4: 4.89428  Sterimol/L: 20.011 
 
 Surface and Volume Properties
  Accessible surface: 601.006  Positive charged surface: 357.261  Negative charged surface: 243.745  Volume: 306.5
  Hydrophobic surface: 339.537  Hydrophilic surface: 261.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01712312
ENAMINE-ZINC06906271