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ENAMINE-ZINC02644581

 MMsINC code: MMs01271184
Type: Ionized
Formula: C17H20N3O2S2+
SMILES:   s1cccc1-c1c2c(sc1)N=C(NC2=O)C[NH+]1CC(OC(C1)C)C
InChI:   InChI=1/C17H19N3O2S2/c1-10-6-20(7-11(2)22-10)8-14-18-16(21)15-12(9-24-17(15)19-14)13-4-3-5-23-13/h3-5,9-11H,6-8H2,1-2H3,(H,18,19,21)/p+1/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.498 g/mol  logS: -5.02479  SlogP: 1.9421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625936  Sterimol/B1: 2.6935  Sterimol/B2: 3.60069  Sterimol/B3: 4.73768
  Sterimol/B4: 5.05267  Sterimol/L: 18.0004 
 
 Surface and Volume Properties
  Accessible surface: 595.195  Positive charged surface: 359.392  Negative charged surface: 235.803  Volume: 331.5
  Hydrophobic surface: 463.876  Hydrophilic surface: 131.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01271183
ENAMINE-ZINC02644581