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ASINEX-ZINC00758792

 MMsINC code: MMs00157521
Type: Neutral
Formula: C21H20ClNOS
SMILES:   Clc1c2c(sc1C(=O)N1CCC(CC1)Cc1ccccc1)cccc2
InChI:   InChI=1/C21H20ClNOS/c22-19-17-8-4-5-9-18(17)25-20(19)21(24)23-12-10-16(11-13-23)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.916 g/mol  logS: -6.58419  SlogP: 5.64957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674811  Sterimol/B1: 2.44684  Sterimol/B2: 3.64686  Sterimol/B3: 3.88131
  Sterimol/B4: 8.29609  Sterimol/L: 16.7542 
 
 Surface and Volume Properties
  Accessible surface: 605.271  Positive charged surface: 327.733  Negative charged surface: 272.126  Volume: 344.5
  Hydrophobic surface: 579.637  Hydrophilic surface: 25.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.