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IFLAB-ZINC04941620

 MMsINC code: MMs02068786
Type: Neutral
Formula: C20H18N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCc2ccccc2)C1
InChI:   InChI=1/C20H18N4O2S/c25-19(21-11-14-7-3-1-4-8-14)20(26)22-18-16-12-27-13-17(16)23-24(18)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=131.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -5.23337  SlogP: 3.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573593  Sterimol/B1: 3.4378  Sterimol/B2: 4.14088  Sterimol/B3: 5.95926
  Sterimol/B4: 6.7799  Sterimol/L: 17.434 
 
 Surface and Volume Properties
  Accessible surface: 651.397  Positive charged surface: 364.094  Negative charged surface: 287.303  Volume: 347.625
  Hydrophobic surface: 492.61  Hydrophilic surface: 158.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.