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PUBCHEM-ZINC02381884

 MMsINC code: MMs02886126
Type: Neutral
Formula: C18H14ClNO4S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C/1\SC(=S)N(CCCC(O)=O)C\1=O
InChI:   InChI=1/C18H14ClNO4S2/c19-13-5-2-1-4-12(13)14-8-7-11(24-14)10-15-17(23)20(18(25)26-15)9-3-6-16(21)22/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,22)/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.898 g/mol  logS: -7.19852  SlogP: 4.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753455  Sterimol/B1: 2.24449  Sterimol/B2: 3.4416  Sterimol/B3: 5.06457
  Sterimol/B4: 8.95948  Sterimol/L: 13.5237 
 
 Surface and Volume Properties
  Accessible surface: 613.563  Positive charged surface: 284.558  Negative charged surface: 329.004  Volume: 345
  Hydrophobic surface: 390.321  Hydrophilic surface: 223.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02886127
PUBCHEM-ZINC02381884