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PUBCHEM-ZINC06074773

 MMsINC code: MMs03527492
Type: Neutral
Formula: C24H26N6O3S2
SMILES:   s1cccc1CN(C(C(=O)NC(C)(C)C)c1c2c([nH]c1)cccc2)C(=O)c1snc(C(=
O)N)c1N
InChI:   InChI=1/C24H26N6O3S2/c1-24(2,3)28-22(32)19(15-11-27-16-9-5-4-8-14(15)16)30(12-13-7-6-10-34-13)23(33)20-17(25)18(21(26)31)29-35-20/h4-11,19,27H,12,25H2,1-3H3,(H2,26,31)(H,28,32)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.643 g/mol  logS: -5.19188  SlogP: 4.0273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19852  Sterimol/B1: 2.46307  Sterimol/B2: 2.75503  Sterimol/B3: 6.74327
  Sterimol/B4: 10.114  Sterimol/L: 16.3604 
 
 Surface and Volume Properties
  Accessible surface: 719.193  Positive charged surface: 452.755  Negative charged surface: 265.875  Volume: 449.625
  Hydrophobic surface: 451.25  Hydrophilic surface: 267.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.