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CHEMDIV-ZINC02733068

 MMsINC code: MMs00887151
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   S(CC(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)C1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O3S2/c1-14-6-8-15(9-7-14)28(25,26)23-11-10-22(13-23)18(24)12-27-19-20-16-4-2-3-5-17(16)21-19/h2-9H,10-13H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=39.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -5.53046  SlogP: 2.45402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816449  Sterimol/B1: 1.98791  Sterimol/B2: 3.86245  Sterimol/B3: 4.64358
  Sterimol/B4: 8.42727  Sterimol/L: 19.2719 
 
 Surface and Volume Properties
  Accessible surface: 683.355  Positive charged surface: 391.729  Negative charged surface: 291.626  Volume: 368.625
  Hydrophobic surface: 498.351  Hydrophilic surface: 185.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.