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ENAMINE-ZINC06948551

 MMsINC code: MMs01716647
Type: Neutral
Formula: C21H19N3OS2
SMILES:   s1c(CC(=O)Nc2cc3sc(nc3cc2)C)c(nc1C)-c1ccc(cc1)C
InChI:   InChI=1/C21H19N3OS2/c1-12-4-6-15(7-5-12)21-19(27-14(3)23-21)11-20(25)24-16-8-9-17-18(10-16)26-13(2)22-17/h4-10H,11H2,1-3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=100.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -5.97768  SlogP: 5.52623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719145  Sterimol/B1: 2.03586  Sterimol/B2: 3.26465  Sterimol/B3: 4.50175
  Sterimol/B4: 10.7272  Sterimol/L: 17.7661 
 
 Surface and Volume Properties
  Accessible surface: 661.543  Positive charged surface: 371.411  Negative charged surface: 290.132  Volume: 366.5
  Hydrophobic surface: 603.384  Hydrophilic surface: 58.159
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.