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IBS-ZINC02290603

 MMsINC code: MMs01824914
Type: Neutral
Formula: C25H29N5O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)
C)c(OCC)cc1
InChI:   InChI=1/C25H29N5O5S/c1-7-35-19-13-12-17(36(32,33)29-15-8-10-16(34-6)11-9-15)14-18(19)23-26-20-21(24(31)27-23)30(5)28-22(20)25(2,3)4/h8-14,29H,7H2,1-6H3,(H,26,27,31)

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Potential Energy
Epot(MMFF94)=94.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.603 g/mol  logS: -5.45083  SlogP: 4.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846604  Sterimol/B1: 2.5418  Sterimol/B2: 3.71276  Sterimol/B3: 5.17805
  Sterimol/B4: 9.73381  Sterimol/L: 18.7845 
 
 Surface and Volume Properties
  Accessible surface: 752.537  Positive charged surface: 513.42  Negative charged surface: 239.117  Volume: 467.375
  Hydrophobic surface: 521.646  Hydrophilic surface: 230.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.