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PUBCHEM-ZINC06869267

 MMsINC code: MMs03883437
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c(ccc1C(=O)N1c2c(CC1C)cccc2)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C24H23N3OS/c1-3-14-26-20-11-7-5-9-18(20)25-23(26)21-12-13-22(29-21)24(28)27-16(2)15-17-8-4-6-10-19(17)27/h4-13,16H,3,14-15H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=133.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -7.06378  SlogP: 6.03257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608158  Sterimol/B1: 2.259  Sterimol/B2: 2.51842  Sterimol/B3: 5.69573
  Sterimol/B4: 8.43743  Sterimol/L: 19.437 
 
 Surface and Volume Properties
  Accessible surface: 651.284  Positive charged surface: 380.366  Negative charged surface: 270.918  Volume: 389.375
  Hydrophobic surface: 562.163  Hydrophilic surface: 89.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.