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IFLAB-ZINC05299403

 MMsINC code: MMs02089771
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c2ncnc(NC(=O)c3ccc(OCCCC)cc3)c2cc1
InChI:   InChI=1/C17H17N3O2S/c1-2-3-9-22-13-6-4-12(5-7-13)16(21)20-15-14-8-10-23-17(14)19-11-18-15/h4-8,10-11H,2-3,9H2,1H3,(H,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.9285  SlogP: 4.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00669775  Sterimol/B1: 2.37536  Sterimol/B2: 2.3754  Sterimol/B3: 4.71179
  Sterimol/B4: 6.04094  Sterimol/L: 19.0205 
 
 Surface and Volume Properties
  Accessible surface: 590.218  Positive charged surface: 346.229  Negative charged surface: 238.397  Volume: 306.625
  Hydrophobic surface: 448.881  Hydrophilic surface: 141.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.