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IFLAB-ZINC04138758

 MMsINC code: MMs02021177
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)C
InChI:   InChI=1/C19H21N5O3S/c1-10-7-6-8-13(11(10)2)22-14(25)9-28-17-15-16(20-12(3)21-17)23(4)19(27)24(5)18(15)26/h6-8H,9H2,1-5H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=55.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -4.89581  SlogP: 2.77446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014908  Sterimol/B1: 2.384  Sterimol/B2: 3.42061  Sterimol/B3: 5.54299
  Sterimol/B4: 5.7901  Sterimol/L: 19.3782 
 
 Surface and Volume Properties
  Accessible surface: 658.802  Positive charged surface: 457.145  Negative charged surface: 201.658  Volume: 362.25
  Hydrophobic surface: 508.644  Hydrophilic surface: 150.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.