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PUBCHEM-ZINC06563329

 MMsINC code: MMs03797317
Type: Neutral
Formula: C18H16ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(C(C)(C)C)C\1=O
InChI:   InChI=1/C18H16ClNO2S2/c1-18(2,3)20-16(21)15(24-17(20)23)10-11-8-9-14(22-11)12-6-4-5-7-13(12)19/h4-10H,1-3H3/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.916 g/mol  logS: -8.10062  SlogP: 5.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458776  Sterimol/B1: 3.4748  Sterimol/B2: 3.90737  Sterimol/B3: 4.48575
  Sterimol/B4: 6.27391  Sterimol/L: 16.2597 
 
 Surface and Volume Properties
  Accessible surface: 585.873  Positive charged surface: 276.672  Negative charged surface: 309.2  Volume: 333.875
  Hydrophobic surface: 430.881  Hydrophilic surface: 154.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.