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CHEMDIV-ZINC06794298

 MMsINC code: MMs01024733
Type: Neutral
Formula: C20H26N4O2S
SMILES:   S(CCCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C)CCC
InChI:   InChI=1/C20H26N4O2S/c1-4-11-27-12-7-10-21-20(26)15(3)24-17-9-6-5-8-16(17)19-22-18(25)13-14(2)23(19)24/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,21,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -4.80831  SlogP: 2.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520637  Sterimol/B1: 2.89854  Sterimol/B2: 5.30648  Sterimol/B3: 5.71123
  Sterimol/B4: 5.98244  Sterimol/L: 20.6328 
 
 Surface and Volume Properties
  Accessible surface: 689.092  Positive charged surface: 435.33  Negative charged surface: 253.762  Volume: 374.125
  Hydrophobic surface: 512.166  Hydrophilic surface: 176.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.