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NCID-ZINC01735890

 MMsINC code: MMs02357646
Type: Neutral
Formula: C24H34N4O2S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=S)NNCc2c(C)c(C)c(C)c(C)c2C)cc1
InChI:   InChI=1/C24H34N4O2S2/c1-16-17(2)19(4)23(20(5)18(16)3)15-25-27-24(31)26-21-9-11-22(12-10-21)32(29,30)28-13-7-6-8-14-28/h9-12,25H,6-8,13-15H2,1-5H3,(H2,26,27,31)

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Potential Energy
Epot(MMFF94)=144.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.694 g/mol  logS: -6.96576  SlogP: 4.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830326  Sterimol/B1: 2.31071  Sterimol/B2: 4.29003  Sterimol/B3: 5.46567
  Sterimol/B4: 9.00532  Sterimol/L: 20.588 
 
 Surface and Volume Properties
  Accessible surface: 780.149  Positive charged surface: 476.611  Negative charged surface: 303.539  Volume: 456.625
  Hydrophobic surface: 621.198  Hydrophilic surface: 158.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.