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IBS-ZINC02291750

 MMsINC code: MMs01825211
Type: Neutral
Formula: C23H32N6O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)
c(OCC)cc1
InChI:   InChI=1/C23H32N6O4S/c1-7-33-17-9-8-15(34(31,32)29-12-10-27(5)11-13-29)14-16(17)21-24-18-19(22(30)25-21)28(6)26-20(18)23(2,3)4/h8-9,14H,7,10-13H2,1-6H3,(H,24,25,30)

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Potential Energy
Epot(MMFF94)=98.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.613 g/mol  logS: -3.6989  SlogP: 2.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053654  Sterimol/B1: 2.5515  Sterimol/B2: 3.74534  Sterimol/B3: 4.64504
  Sterimol/B4: 10.3476  Sterimol/L: 19.1122 
 
 Surface and Volume Properties
  Accessible surface: 733.108  Positive charged surface: 544.622  Negative charged surface: 188.486  Volume: 455.625
  Hydrophobic surface: 539.148  Hydrophilic surface: 193.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01825212
IBS-ZINC02291750