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IBS-ZINC01250144

 MMsINC code: MMs01764107
Type: Neutral
Formula: C18H14ClNO2S2
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C\1/SC(=S)N(CC=C)C/1=O
InChI:   InChI=1/C18H14ClNO2S2/c1-3-8-20-17(21)16(24-18(20)23)10-13-6-7-15(22-13)12-5-4-11(2)14(19)9-12/h3-7,9-10H,1,8H2,2H3/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.9 g/mol  logS: -7.77569  SlogP: 5.29562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182902  Sterimol/B1: 2.98076  Sterimol/B2: 3.09838  Sterimol/B3: 3.39539
  Sterimol/B4: 8.09856  Sterimol/L: 18.021 
 
 Surface and Volume Properties
  Accessible surface: 606.536  Positive charged surface: 265.221  Negative charged surface: 341.315  Volume: 333.75
  Hydrophobic surface: 428.154  Hydrophilic surface: 178.382
 
 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.