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IBS-ZINC04747571

 MMsINC code: MMs01891698
Type: Neutral
Formula: C18H14ClNO4S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/SC(=S)N(C(CC)C(O)=O)C/1=O
InChI:   InChI=1/C18H14ClNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-10-7-8-14(24-10)11-5-3-4-6-12(11)19/h3-9,13H,2H2,1H3,(H,22,23)/b15-9+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=97.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.898 g/mol  logS: -7.64381  SlogP: 4.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119027  Sterimol/B1: 2.39163  Sterimol/B2: 3.87267  Sterimol/B3: 5.94957
  Sterimol/B4: 7.17913  Sterimol/L: 14.9793 
 
 Surface and Volume Properties
  Accessible surface: 601.419  Positive charged surface: 271.213  Negative charged surface: 330.206  Volume: 338.75
  Hydrophobic surface: 395.519  Hydrophilic surface: 205.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01891699
IBS-ZINC04747571