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MAYBRIDGE-ZINC01034523

 MMsINC code: MMs02150870
Type: Neutral
Formula: C17H20N2O3S2
SMILES:   s1c(C)c(S(=O)(=O)Nc2cc3OCC4N(CCC4)c3cc2)cc1C
InChI:   InChI=1/C17H20N2O3S2/c1-11-8-17(12(2)23-11)24(20,21)18-13-5-6-15-16(9-13)22-10-14-4-3-7-19(14)15/h5-6,8-9,14,18H,3-4,7,10H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -4.00626  SlogP: 3.52694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172156  Sterimol/B1: 1.969  Sterimol/B2: 3.43433  Sterimol/B3: 5.30632
  Sterimol/B4: 8.0379  Sterimol/L: 13.8479 
 
 Surface and Volume Properties
  Accessible surface: 572.714  Positive charged surface: 356.874  Negative charged surface: 215.84  Volume: 321.875
  Hydrophobic surface: 480.921  Hydrophilic surface: 91.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.