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ENAMINE-ZINC03183311

 MMsINC code: MMs01298474
Type: Ionized
Formula: C18H21N2O2S2+
SMILES:   s1c2c3c(sc2cc1C(=O)NCCC[NH+]1CCOCC1)cccc3
InChI:   InChI=1/C18H20N2O2S2/c21-18(19-6-3-7-20-8-10-22-11-9-20)16-12-15-17(24-16)13-4-1-2-5-14(13)23-15/h1-2,4-5,12H,3,6-11H2,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -5.02034  SlogP: 2.151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500948  Sterimol/B1: 2.38206  Sterimol/B2: 2.66799  Sterimol/B3: 5.24124
  Sterimol/B4: 5.81088  Sterimol/L: 20.3783 
 
 Surface and Volume Properties
  Accessible surface: 628.625  Positive charged surface: 408.127  Negative charged surface: 220.498  Volume: 335.625
  Hydrophobic surface: 543.611  Hydrophilic surface: 85.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01298473
ENAMINE-ZINC03183311