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IBS-ZINC02290993

 MMsINC code: MMs01825018
Type: Neutral
Formula: C24H33N5O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c(
OCC)cc1
InChI:   InChI=1/C24H33N5O4S/c1-6-33-18-12-11-16(34(31,32)29-13-9-7-8-10-14-29)15-17(18)22-25-19-20(23(30)26-22)28(5)27-21(19)24(2,3)4/h11-12,15H,6-10,13-14H2,1-5H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=89.2386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.625 g/mol  logS: -4.60809  SlogP: 3.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043825  Sterimol/B1: 2.55858  Sterimol/B2: 3.74796  Sterimol/B3: 4.13377
  Sterimol/B4: 10.3313  Sterimol/L: 19.0304 
 
 Surface and Volume Properties
  Accessible surface: 722.787  Positive charged surface: 506.372  Negative charged surface: 216.415  Volume: 455.875
  Hydrophobic surface: 538.723  Hydrophilic surface: 184.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.