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ENAMINE-ZINC06610464

 MMsINC code: MMs01686388
Type: Neutral
Formula: C20H17N5OS2
SMILES:   s1cc(nc1N(C(=O)C)c1ccccc1)CSc1nncn1-c1ccccc1
InChI:   InChI=1/C20H17N5OS2/c1-15(26)25(18-10-6-3-7-11-18)19-22-16(12-27-19)13-28-20-23-21-14-24(20)17-8-4-2-5-9-17/h2-12,14H,13H2,1H3

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Potential Energy
Epot(MMFF94)=123.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.522 g/mol  logS: -6.6439  SlogP: 4.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761888  Sterimol/B1: 2.1652  Sterimol/B2: 4.86668  Sterimol/B3: 5.53561
  Sterimol/B4: 6.94507  Sterimol/L: 18.4386 
 
 Surface and Volume Properties
  Accessible surface: 676.171  Positive charged surface: 369.068  Negative charged surface: 307.104  Volume: 369.75
  Hydrophobic surface: 556.712  Hydrophilic surface: 119.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.