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IFLAB-ZINC04138754

 MMsINC code: MMs02021175
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)C
InChI:   InChI=1/C18H19N5O3S/c1-10-6-5-7-12(8-10)21-13(24)9-27-16-14-15(19-11(2)20-16)22(3)18(26)23(4)17(14)25/h5-8H,9H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=40.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -4.73534  SlogP: 2.46604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168409  Sterimol/B1: 2.35097  Sterimol/B2: 3.95681  Sterimol/B3: 5.26317
  Sterimol/B4: 6.1546  Sterimol/L: 19.3234 
 
 Surface and Volume Properties
  Accessible surface: 643.849  Positive charged surface: 447.594  Negative charged surface: 196.255  Volume: 346.375
  Hydrophobic surface: 483.448  Hydrophilic surface: 160.401
 
 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.