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ENAMINE-ZINC02632374

 MMsINC code: MMs01263174
Type: Neutral
Formula: C20H26N4O5S2
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1)C(C)C)C
InChI:   InChI=1/C20H26N4O5S2/c1-13(2)17(19(26)23-20-21-14(3)12-30-20)22-18(25)15-5-4-6-16(11-15)31(27,28)24-7-9-29-10-8-24/h4-6,11-13,17H,7-10H2,1-3H3,(H,22,25)(H,21,23,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.583 g/mol  logS: -4.24799  SlogP: 1.86552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362602  Sterimol/B1: 3.85465  Sterimol/B2: 4.65803  Sterimol/B3: 4.99363
  Sterimol/B4: 5.10364  Sterimol/L: 21.904 
 
 Surface and Volume Properties
  Accessible surface: 734.536  Positive charged surface: 452.263  Negative charged surface: 282.273  Volume: 412.875
  Hydrophobic surface: 546.925  Hydrophilic surface: 187.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.