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ENAMINE-ZINC05865963

 MMsINC code: MMs01643654
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChI:   InChI=1/C20H21N3O3S2/c1-14-5-7-16(28(25,26)23-9-3-2-4-10-23)12-18(14)22-20(24)15-6-8-17-19(11-15)27-13-21-17/h5-8,11-13H,2-4,9-10H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=69.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.86816  SlogP: 4.03162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037774  Sterimol/B1: 2.14736  Sterimol/B2: 2.59105  Sterimol/B3: 5.03932
  Sterimol/B4: 10.0154  Sterimol/L: 17.9826 
 
 Surface and Volume Properties
  Accessible surface: 652.024  Positive charged surface: 386.785  Negative charged surface: 265.239  Volume: 367.875
  Hydrophobic surface: 517.756  Hydrophilic surface: 134.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.