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CHEMBLOCK-ZINC00104094

 MMsINC code: MMs00497910
Type: Neutral
Formula: C18H17NO2S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2ccc(cc2)-c2ccccc2)cc1C
InChI:   InChI=1/C18H17NO2S2/c1-13-12-18(14(2)22-13)23(20,21)19-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-12,19H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -5.75363  SlogP: 4.83274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150836  Sterimol/B1: 2.01408  Sterimol/B2: 3.4367  Sterimol/B3: 5.18633
  Sterimol/B4: 8.08514  Sterimol/L: 14.7972 
 
 Surface and Volume Properties
  Accessible surface: 561.326  Positive charged surface: 261.218  Negative charged surface: 288.694  Volume: 313.125
  Hydrophobic surface: 486.547  Hydrophilic surface: 74.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.