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IFLAB-ZINC04061656

 MMsINC code: MMs02010755
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S(Cc1ncccc1)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)-c1ccccc1
InChI:   InChI=1/C20H17N5O2S/c1-24-17-15(19(26)25(2)20(24)27)18(28-12-14-10-6-7-11-21-14)23-16(22-17)13-8-4-3-5-9-13/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=37.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -5.62104  SlogP: 3.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391106  Sterimol/B1: 3.48704  Sterimol/B2: 3.80785  Sterimol/B3: 5.94351
  Sterimol/B4: 9.1192  Sterimol/L: 16.2864 
 
 Surface and Volume Properties
  Accessible surface: 635.842  Positive charged surface: 413.811  Negative charged surface: 216.721  Volume: 354.375
  Hydrophobic surface: 506.892  Hydrophilic surface: 128.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.