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IBS-ZINC02291668

 MMsINC code: MMs01825189
Type: Neutral
Formula: C19H25N5O4S
SMILES:   S(=O)(=O)(NC)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(OCC)cc1
InChI:   InChI=1/C19H25N5O4S/c1-7-28-13-9-8-11(29(26,27)20-5)10-12(13)17-21-14-15(18(25)22-17)24(6)23-16(14)19(2,3)4/h8-10,20H,7H2,1-6H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.506 g/mol  logS: -3.57659  SlogP: 2.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653144  Sterimol/B1: 2.56925  Sterimol/B2: 3.55023  Sterimol/B3: 3.79737
  Sterimol/B4: 10.2544  Sterimol/L: 15.6193 
 
 Surface and Volume Properties
  Accessible surface: 632.552  Positive charged surface: 434.258  Negative charged surface: 198.294  Volume: 381
  Hydrophobic surface: 406.361  Hydrophilic surface: 226.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.