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IBS-ZINC06669612

 MMsINC code: MMs01964972
Type: Neutral
Formula: C17H25N3O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(=O)N)c1NC(=O)C(=O)NCCC(C)C
InChI:   InChI=1/C17H25N3O4S/c1-9(2)5-6-19-14(22)15(23)20-16-12(13(18)21)10-7-17(3,4)24-8-11(10)25-16/h9H,5-8H2,1-4H3,(H2,18,21)(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -4.6435  SlogP: 2.06547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242508  Sterimol/B1: 2.58442  Sterimol/B2: 4.21287  Sterimol/B3: 4.64684
  Sterimol/B4: 5.24159  Sterimol/L: 20.4054 
 
 Surface and Volume Properties
  Accessible surface: 646  Positive charged surface: 432.554  Negative charged surface: 213.446  Volume: 342.25
  Hydrophobic surface: 358.162  Hydrophilic surface: 287.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.