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MAYBRIDGE-ZINC00094988

 MMsINC code: MMs02130891
Type: Neutral
Formula: C12H10ClNO4S2
SMILES:   Clc1ccc(S(=O)(=O)c2csc(C(OC)=O)c2N)cc1
InChI:   InChI=1/C12H10ClNO4S2/c1-18-12(15)11-10(14)9(6-19-11)20(16,17)8-4-2-7(13)3-5-8/h2-6H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.8 g/mol  logS: -3.993  SlogP: 2.6031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119237  Sterimol/B1: 3.09466  Sterimol/B2: 3.93644  Sterimol/B3: 4.94181
  Sterimol/B4: 5.9787  Sterimol/L: 14.6663 
 
 Surface and Volume Properties
  Accessible surface: 495.076  Positive charged surface: 218.253  Negative charged surface: 276.822  Volume: 257.875
  Hydrophobic surface: 378.305  Hydrophilic surface: 116.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.