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PUBCHEM-ZINC06933482

 MMsINC code: MMs03906750
Type: Neutral
Formula: C19H26N4O4S
SMILES:   s1cc(nc1COC(=O)C(C)(C)C)-c1n(CCNC(=O)C)c(C)c(c1)C(=O)N
InChI:   InChI=1/C19H26N4O4S/c1-11-13(17(20)25)8-15(23(11)7-6-21-12(2)24)14-10-28-16(22-14)9-27-18(26)19(3,4)5/h8,10H,6-7,9H2,1-5H3,(H2,20,25)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.507 g/mol  logS: -2.52738  SlogP: 2.77712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551515  Sterimol/B1: 2.5384  Sterimol/B2: 4.78599  Sterimol/B3: 5.16572
  Sterimol/B4: 9.10517  Sterimol/L: 17.9688 
 
 Surface and Volume Properties
  Accessible surface: 710.21  Positive charged surface: 432.336  Negative charged surface: 277.874  Volume: 381.375
  Hydrophobic surface: 452.331  Hydrophilic surface: 257.879
 
 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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Ions/Tautomers related molecules: no related molecules available.