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PUBCHEM-ZINC00925107

 MMsINC code: MMs02743288
Type: Neutral
Formula: C24H30N6OS2
SMILES:   S(CC(=O)NC1CCCCC1C)c1nnc(n1-c1ccccc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C24H30N6OS2/c1-16-9-7-8-12-20(16)27-22(31)15-33-24-29-28-21(30(24)19-10-5-4-6-11-19)14-32-23-25-17(2)13-18(3)26-23/h4-6,10-11,13,16,20H,7-9,12,14-15H2,1-3H3,(H,27,31)/t16-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=77.1256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.677 g/mol  logS: -7.92237  SlogP: 5.01984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644576  Sterimol/B1: 2.20816  Sterimol/B2: 4.15059  Sterimol/B3: 7.12452
  Sterimol/B4: 7.18708  Sterimol/L: 21.9298 
 
 Surface and Volume Properties
  Accessible surface: 817.176  Positive charged surface: 515.632  Negative charged surface: 301.544  Volume: 462.875
  Hydrophobic surface: 643.018  Hydrophilic surface: 174.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.