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PUBCHEM-ZINC02973071

 MMsINC code: MMs02970347
Type: Neutral
Formula: C20H14Cl2N2O6S
SMILES:   Clc1c(N2C(=O)\C(=C\c3cc(OC)c(OCC(O)=O)cc3)\C(=O)NC2=S)cccc1C
l
InChI:   InChI=1/C20H14Cl2N2O6S/c1-29-15-8-10(5-6-14(15)30-9-16(25)26)7-11-18(27)23-20(31)24(19(11)28)13-4-2-3-12(21)17(13)22/h2-8H,9H2,1H3,(H,25,26)(H,23,27,31)/b11-7+

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Potential Energy
Epot(MMFF94)=131.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.312 g/mol  logS: -7.34743  SlogP: 3.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409473  Sterimol/B1: 2.17644  Sterimol/B2: 4.29669  Sterimol/B3: 4.55653
  Sterimol/B4: 8.45294  Sterimol/L: 20.009 
 
 Surface and Volume Properties
  Accessible surface: 693.658  Positive charged surface: 346.565  Negative charged surface: 347.093  Volume: 383.875
  Hydrophobic surface: 441.826  Hydrophilic surface: 251.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02970348
PUBCHEM-ZINC02973071