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NIH-ZINC06577676

 MMsINC code: MMs02541997
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1c2c(CC1C)cccc2)c1ccc(OC)cc1)c1c(n(nc1C)C
)C
InChI:   InChI=1/C24H28N4O4S/c1-16-14-19-8-6-7-9-22(19)28(16)23(29)15-27(20-10-12-21(32-5)13-11-20)33(30,31)24-17(2)25-26(4)18(24)3/h6-13,16H,14-15H2,1-5H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=140.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -4.53103  SlogP: 3.57781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15502  Sterimol/B1: 3.94742  Sterimol/B2: 4.90908  Sterimol/B3: 6.07131
  Sterimol/B4: 8.73531  Sterimol/L: 15.24 
 
 Surface and Volume Properties
  Accessible surface: 720.054  Positive charged surface: 476.581  Negative charged surface: 243.473  Volume: 436.875
  Hydrophobic surface: 614.9  Hydrophilic surface: 105.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.