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CHEMBRIDGE-ZINC01778520

 MMsINC code: MMs00697027
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SC(CC)C(OCc1ccccc1)=O
InChI:   InChI=1/C21H22N2O2S2/c1-2-16(21(24)25-12-14-8-4-3-5-9-14)26-19-18-15-10-6-7-11-17(15)27-20(18)23-13-22-19/h3-5,8-9,13,16H,2,6-7,10-12H2,1H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -7.67919  SlogP: 5.45054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050018  Sterimol/B1: 2.45374  Sterimol/B2: 2.54604  Sterimol/B3: 5.05239
  Sterimol/B4: 9.17499  Sterimol/L: 18.84 
 
 Surface and Volume Properties
  Accessible surface: 654.472  Positive charged surface: 412.533  Negative charged surface: 236.525  Volume: 372.75
  Hydrophobic surface: 538.347  Hydrophilic surface: 116.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.