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CHEMDIV-ZINC00185994

 MMsINC code: MMs00836737
Type: Neutral
Formula: C16H18ClNO2S
SMILES:   Clc1c2c(sc1C(=O)N1CC(OC(C1)C)C)cc(cc2)C
InChI:   InChI=1/C16H18ClNO2S/c1-9-4-5-12-13(6-9)21-15(14(12)17)16(19)18-7-10(2)20-11(3)8-18/h4-6,10-11H,7-8H2,1-3H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.844 g/mol  logS: -5.23248  SlogP: 4.11252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049412  Sterimol/B1: 3.16555  Sterimol/B2: 3.50498  Sterimol/B3: 3.80933
  Sterimol/B4: 6.24637  Sterimol/L: 16.4455 
 
 Surface and Volume Properties
  Accessible surface: 545.278  Positive charged surface: 311.614  Negative charged surface: 228.593  Volume: 295
  Hydrophobic surface: 467.04  Hydrophilic surface: 78.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.