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ASINEX-ZINC00928948

 MMsINC code: MMs00223788
Type: Neutral
Formula: C18H18N4O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(NC(=O)C)ccc3)c2c(C)c1C
InChI:   InChI=1/C18H18N4O2S2/c1-10-11(2)26-18-16(10)17(19-9-20-18)25-8-15(24)22-14-6-4-5-13(7-14)21-12(3)23/h4-7,9H,8H2,1-3H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=102.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -6.56507  SlogP: 3.99734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163436  Sterimol/B1: 2.82192  Sterimol/B2: 2.86836  Sterimol/B3: 3.31058
  Sterimol/B4: 7.66443  Sterimol/L: 20.9931 
 
 Surface and Volume Properties
  Accessible surface: 647.351  Positive charged surface: 385.657  Negative charged surface: 256.674  Volume: 345.375
  Hydrophobic surface: 464.379  Hydrophilic surface: 182.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.