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ENAMINE-ZINC03383802

 MMsINC code: MMs01408818
Type: Neutral
Formula: C21H21N3O3S3
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=S)Nc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C21H21N3O3S3/c25-30(26,20-7-4-16-29-20)24-14-12-23(13-15-24)21(28)22-17-8-10-19(11-9-17)27-18-5-2-1-3-6-18/h1-11,16H,12-15H2,(H,22,28)

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Potential Energy
Epot(MMFF94)=146.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.615 g/mol  logS: -6.38024  SlogP: 4.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456512  Sterimol/B1: 2.90584  Sterimol/B2: 4.62894  Sterimol/B3: 4.69374
  Sterimol/B4: 5.09676  Sterimol/L: 21.8134 
 
 Surface and Volume Properties
  Accessible surface: 706.745  Positive charged surface: 373.607  Negative charged surface: 333.138  Volume: 401.5
  Hydrophobic surface: 593.208  Hydrophilic surface: 113.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.