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PUBCHEM-ZINC04587590

 MMsINC code: MMs03138017
Type: Neutral
Formula: C20H24N2O3S2
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)CC)CC=C)c1ccccc1
InChI:   InChI=1/C20H24N2O3S2/c1-3-12-21(27(24,25)4-2)15-19(23)22-13-10-18-17(11-14-26-18)20(22)16-8-6-5-7-9-16/h3,5-9,11,14,20H,1,4,10,12-13,15H2,2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -3.89094  SlogP: 3.15537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264008  Sterimol/B1: 2.46551  Sterimol/B2: 2.71183  Sterimol/B3: 6.90525
  Sterimol/B4: 8.4472  Sterimol/L: 14.7164 
 
 Surface and Volume Properties
  Accessible surface: 612.319  Positive charged surface: 357.302  Negative charged surface: 255.017  Volume: 375.5
  Hydrophobic surface: 483.341  Hydrophilic surface: 128.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.