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ENAMINE-ZINC03453772

 MMsINC code: MMs01452496
Type: Neutral
Formula: C21H23N3O4S3
SMILES:   s1c2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2nc1SC
InChI:   InChI=1/C21H23N3O4S3/c1-29-21-23-18-8-5-16(14-19(18)30-21)22-20(25)9-4-15-2-6-17(7-3-15)31(26,27)24-10-12-28-13-11-24/h2-3,5-8,14H,4,9-13H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.63 g/mol  logS: -5.81155  SlogP: 3.61037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027433  Sterimol/B1: 3.2314  Sterimol/B2: 3.73385  Sterimol/B3: 4.83337
  Sterimol/B4: 5.09135  Sterimol/L: 24.6017 
 
 Surface and Volume Properties
  Accessible surface: 748.462  Positive charged surface: 440.338  Negative charged surface: 308.124  Volume: 419
  Hydrophobic surface: 573.892  Hydrophilic surface: 174.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.