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IFLAB-ZINC02699589

 MMsINC code: MMs01995813
Type: Neutral
Formula: C17H13ClN2O4S2
SMILES:   Clc1ccc(S(=O)(=O)\N=C/2\S\C(=C\c3occc3)\C(=O)N\2CC=C)cc1
InChI:   InChI=1/C17H13ClN2O4S2/c1-2-9-20-16(21)15(11-13-4-3-10-24-13)25-17(20)19-26(22,23)14-7-5-12(18)6-8-14/h2-8,10-11H,1,9H2/b15-11-,19-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.886 g/mol  logS: -6.10848  SlogP: 3.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619118  Sterimol/B1: 2.097  Sterimol/B2: 3.08371  Sterimol/B3: 4.26606
  Sterimol/B4: 10.2635  Sterimol/L: 17.4898 
 
 Surface and Volume Properties
  Accessible surface: 620.361  Positive charged surface: 259.128  Negative charged surface: 361.233  Volume: 333.25
  Hydrophobic surface: 461.526  Hydrophilic surface: 158.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.