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CHEMDIV-ZINC05108827

 MMsINC code: MMs00989834
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)Nc2cccc(C)c2C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-4-18-22-23(11-19(25)21-14-7-5-6-12(2)13(14)3)20(26)16-10-17-15(24(16)18)8-9-27-17/h5-10H,4,11H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=112.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.96719  SlogP: 3.98574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785245  Sterimol/B1: 2.29366  Sterimol/B2: 3.00446  Sterimol/B3: 4.97897
  Sterimol/B4: 8.03367  Sterimol/L: 18.7521 
 
 Surface and Volume Properties
  Accessible surface: 638.027  Positive charged surface: 356.311  Negative charged surface: 281.715  Volume: 356.75
  Hydrophobic surface: 529.352  Hydrophilic surface: 108.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.