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ENAMINE-ZINC03353851

 MMsINC code: MMs01391318
Type: Neutral
Formula: C21H20ClN3S
SMILES:   Clc1cc(NC(=S)NN(Cc2ccccc2)c2ccccc2)ccc1C
InChI:   InChI=1/C21H20ClN3S/c1-16-12-13-18(14-20(16)22)23-21(26)24-25(19-10-6-3-7-11-19)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,23,24,26)

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Potential Energy
Epot(MMFF94)=138.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.931 g/mol  logS: -6.72265  SlogP: 5.82302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20673  Sterimol/B1: 3.1903  Sterimol/B2: 5.41958  Sterimol/B3: 6.16867
  Sterimol/B4: 6.3352  Sterimol/L: 14.1398 
 
 Surface and Volume Properties
  Accessible surface: 602.117  Positive charged surface: 303.978  Negative charged surface: 298.14  Volume: 364.75
  Hydrophobic surface: 520.374  Hydrophilic surface: 81.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.