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ASINEX-ZINC03018546

 MMsINC code: MMs00283665
Type: Neutral
Formula: C19H20N6OS2
SMILES:   S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(/C/1=N\c1[nH]ncn1)C1CCCCC
1
InChI:   InChI=1/C19H20N6OS2/c1-24-13-9-5-6-10-14(13)27-17(24)15-16(26)25(12-7-3-2-4-8-12)19(28-15)22-18-20-11-21-23-18/h5-6,9-12H,2-4,7-8H2,1H3,(H,20,21,23)/b17-15-,22-19-

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Potential Energy
Epot(MMFF94)=112.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.542 g/mol  logS: -6.22457  SlogP: 4.1115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546839  Sterimol/B1: 2.89005  Sterimol/B2: 4.37558  Sterimol/B3: 4.43348
  Sterimol/B4: 9.43234  Sterimol/L: 16.045 
 
 Surface and Volume Properties
  Accessible surface: 638.697  Positive charged surface: 431.536  Negative charged surface: 207.16  Volume: 364.625
  Hydrophobic surface: 427.508  Hydrophilic surface: 211.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.