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IFLAB-ZINC00189170

 MMsINC code: MMs01976884
Type: Neutral
Formula: C16H18ClNOS
SMILES:   Clc1c2c(sc1C(=O)N1CC(CC(C1)C)C)cccc2
InChI:   InChI=1/C16H18ClNOS/c1-10-7-11(2)9-18(8-10)16(19)15-14(17)12-5-3-4-6-13(12)20-15/h3-6,10-11H,7-9H2,1-2H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.845 g/mol  logS: -4.97035  SlogP: 4.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06513  Sterimol/B1: 1.969  Sterimol/B2: 2.70424  Sterimol/B3: 4.25501
  Sterimol/B4: 7.6814  Sterimol/L: 15.179 
 
 Surface and Volume Properties
  Accessible surface: 526.311  Positive charged surface: 294.992  Negative charged surface: 225.064  Volume: 286.875
  Hydrophobic surface: 458.198  Hydrophilic surface: 68.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.