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IBS-ZINC02291277

 MMsINC code: MMs01825071
Type: Neutral
Formula: C22H31N5O6S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(
OCC)cc1
InChI:   InChI=1/C22H31N5O6S/c1-6-33-16-8-7-14(34(31,32)27(9-11-28)10-12-29)13-15(16)20-23-17-18(21(30)24-20)26(5)25-19(17)22(2,3)4/h7-8,13,28-29H,6,9-12H2,1-5H3,(H,23,24,30)

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Potential Energy
Epot(MMFF94)=89.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.585 g/mol  logS: -3.24709  SlogP: 1.2725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656436  Sterimol/B1: 2.56605  Sterimol/B2: 4.03299  Sterimol/B3: 4.54792
  Sterimol/B4: 10.3374  Sterimol/L: 18.0242 
 
 Surface and Volume Properties
  Accessible surface: 724.737  Positive charged surface: 524.426  Negative charged surface: 200.311  Volume: 444.75
  Hydrophobic surface: 450.179  Hydrophilic surface: 274.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.