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ENAMINE-ZINC05601960

 MMsINC code: MMs01626241
Type: Neutral
Formula: C20H26N2O4S2
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NS(=O)(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H26N2O4S2/c1-15-4-8-19(9-5-15)27(23,24)21-18-6-10-20(11-7-18)28(25,26)22-13-16(2)12-17(3)14-22/h4-11,16-17,21H,12-14H2,1-3H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.57 g/mol  logS: -4.59189  SlogP: 3.46242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630155  Sterimol/B1: 2.0919  Sterimol/B2: 3.54806  Sterimol/B3: 4.07056
  Sterimol/B4: 8.04968  Sterimol/L: 17.8276 
 
 Surface and Volume Properties
  Accessible surface: 661.007  Positive charged surface: 396.843  Negative charged surface: 264.164  Volume: 382.25
  Hydrophobic surface: 491.236  Hydrophilic surface: 169.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.