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IBS-ZINC00490785

 MMsINC code: MMs01738308
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S=C1NC(=O)C(C2OCc3c2c(O)c(nc3)C)C(=O)N1C(CC)C
InChI:   InChI=1/C16H19N3O4S/c1-4-7(2)19-15(22)11(14(21)18-16(19)24)13-10-9(6-23-13)5-17-8(3)12(10)20/h5,7,11,13,20H,4,6H2,1-3H3,(H,18,21,24)/t7-,11+,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.01399  SlogP: 1.68682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331951  Sterimol/B1: 3.12597  Sterimol/B2: 3.16883  Sterimol/B3: 6.09835
  Sterimol/B4: 6.85009  Sterimol/L: 13.9418 
 
 Surface and Volume Properties
  Accessible surface: 527.543  Positive charged surface: 342.402  Negative charged surface: 185.141  Volume: 309.75
  Hydrophobic surface: 300.592  Hydrophilic surface: 226.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.