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ENAMINE-ZINC04978529

 MMsINC code: MMs01571121
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(C(C(=O)NC(=O)NC)C)C1=Nc2c(cccc2)C(=O)N1c1cc(cc(c1)C)C
InChI:   InChI=1/C21H22N4O3S/c1-12-9-13(2)11-15(10-12)25-19(27)16-7-5-6-8-17(16)23-21(25)29-14(3)18(26)24-20(28)22-4/h5-11,14H,1-4H3,(H2,22,24,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -6.63331  SlogP: 3.52864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123939  Sterimol/B1: 2.20763  Sterimol/B2: 2.53706  Sterimol/B3: 7.17086
  Sterimol/B4: 11.6198  Sterimol/L: 16.1382 
 
 Surface and Volume Properties
  Accessible surface: 691.209  Positive charged surface: 445.528  Negative charged surface: 245.681  Volume: 382.125
  Hydrophobic surface: 523.526  Hydrophilic surface: 167.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.