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CHEMDIV-ZINC05109051

 MMsINC code: MMs00989932
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)N(Cc2ccccc2)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-3-18-21-23(13-19(25)22(2)12-14-7-5-4-6-8-14)20(26)16-11-17-15(24(16)18)9-10-27-17/h4-11H,3,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=92.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.17085  SlogP: 3.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863829  Sterimol/B1: 2.41661  Sterimol/B2: 2.51734  Sterimol/B3: 5.2916
  Sterimol/B4: 7.64276  Sterimol/L: 17.4594 
 
 Surface and Volume Properties
  Accessible surface: 627.867  Positive charged surface: 363.84  Negative charged surface: 264.027  Volume: 357.75
  Hydrophobic surface: 524.958  Hydrophilic surface: 102.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.