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ENAMINE-ZINC03386376

 MMsINC code: MMs01410835
Type: Tautomer
Formula: C17H18N4O3S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)CSc1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C17H18N4O3S2/c1-24-8-7-21-13-5-3-2-4-12(13)19-17(21)26-10-14(22)20-16-11(15(18)23)6-9-25-16/h2-6,9H,7-8,10H2,1H3,(H2,18,23)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -5.67793  SlogP: 2.8403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215918  Sterimol/B1: 2.11557  Sterimol/B2: 2.42054  Sterimol/B3: 4.06015
  Sterimol/B4: 10.4567  Sterimol/L: 17.5071 
 
 Surface and Volume Properties
  Accessible surface: 655.447  Positive charged surface: 405.217  Negative charged surface: 250.23  Volume: 343.25
  Hydrophobic surface: 465.63  Hydrophilic surface: 189.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01410834
ENAMINE-ZINC03386376