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CHEMBRIDGE-ZINC02348202

 MMsINC code: MMs00707865
Type: Neutral
Formula: C24H24N6O2S2
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NCCNc1sc(C(=O)Nc2ccccc2)c(n1)C)C
InChI:   InChI=1/C24H24N6O2S2/c1-15-19(21(31)29-17-9-5-3-6-10-17)33-23(27-15)25-13-14-26-24-28-16(2)20(34-24)22(32)30-18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,25,27)(H,26,28)(H,29,31)(H,30,32)

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Potential Energy
Epot(MMFF94)=97.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.628 g/mol  logS: -6.58748  SlogP: 5.24504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00590713  Sterimol/B1: 2.22778  Sterimol/B2: 2.36128  Sterimol/B3: 3.08933
  Sterimol/B4: 9.60616  Sterimol/L: 27.0885 
 
 Surface and Volume Properties
  Accessible surface: 826.136  Positive charged surface: 493.906  Negative charged surface: 332.23  Volume: 450.625
  Hydrophobic surface: 662.136  Hydrophilic surface: 164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.