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ENAMINE-ZINC05902602

 MMsINC code: MMs01645010
Type: Neutral
Formula: C21H19N5O2S
SMILES:   S(CC1=Nc2c(cccc2)C(=O)N1CC#N)c1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C21H19N5O2S/c1-28-13-12-25-18-9-5-4-8-17(18)24-21(25)29-14-19-23-16-7-3-2-6-15(16)20(27)26(19)11-10-22/h2-9H,11-14H2,1H3

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Potential Energy
Epot(MMFF94)=65.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -6.33666  SlogP: 3.75078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322463  Sterimol/B1: 2.13856  Sterimol/B2: 2.5  Sterimol/B3: 4.27218
  Sterimol/B4: 11.1185  Sterimol/L: 17.6854 
 
 Surface and Volume Properties
  Accessible surface: 681.829  Positive charged surface: 423.719  Negative charged surface: 258.11  Volume: 376.625
  Hydrophobic surface: 506.954  Hydrophilic surface: 174.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.