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PUBCHEM-ZINC03555139

 MMsINC code: MMs03016576
Type: Neutral
Formula: C24H24N4O3S2
SMILES:   S(CC(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1)c1nc(cc(C)c1C#N)
C
InChI:   InChI=1/C24H24N4O3S2/c1-17-13-18(2)26-24(22(17)15-25)32-16-23(29)27-9-11-28(12-10-27)33(30,31)21-8-7-19-5-3-4-6-20(19)14-21/h3-8,13-14H,9-12,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=97.2422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.613 g/mol  logS: -6.39884  SlogP: 3.34852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761459  Sterimol/B1: 3.3112  Sterimol/B2: 4.2429  Sterimol/B3: 5.98431
  Sterimol/B4: 6.55613  Sterimol/L: 21.1329 
 
 Surface and Volume Properties
  Accessible surface: 762.081  Positive charged surface: 429.878  Negative charged surface: 321.065  Volume: 435.625
  Hydrophobic surface: 580.553  Hydrophilic surface: 181.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.