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IFLAB-ZINC01805171

 MMsINC code: MMs01987017
Type: Neutral
Formula: C18H14ClNO4S2
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/SC(=S)N(CCCC(O)=O)C/1=O
InChI:   InChI=1/C18H14ClNO4S2/c19-12-4-1-3-11(9-12)14-7-6-13(24-14)10-15-17(23)20(18(25)26-15)8-2-5-16(21)22/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,22)/b15-10-

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Potential Energy
Epot(MMFF94)=35.7068 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: 0.0302302  Sterimol/B1: 2.56396  Sterimol/B2: 3.50548  Sterimol/B3: 4.0433
  Sterimol/B4: 7.94948  Sterimol/L: 20.6641 
 
 Surface and Volume Properties
  Accessible surface: 640.444  Positive charged surface: 284.602  Negative charged surface: 355.842  Volume: 344
  Hydrophobic surface: 412.89  Hydrophilic surface: 227.554
 
 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


MMs01987018
IFLAB-ZINC01805171