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ENAMINE-ZINC02645258

 MMsINC code: MMs01271689
Type: Neutral
Formula: C21H21N3O5S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C
1=O
InChI:   InChI=1/C21H21N3O5S3/c25-19(8-9-24-20(26)18(31-21(24)27)15-16-5-4-14-30-16)22-10-12-23(13-11-22)32(28,29)17-6-2-1-3-7-17/h1-7,14-15H,8-13H2/b18-15-

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Potential Energy
Epot(MMFF94)=71.8671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.613 g/mol  logS: -4.59658  SlogP: 2.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466603  Sterimol/B1: 2.66702  Sterimol/B2: 2.77127  Sterimol/B3: 5.22658
  Sterimol/B4: 8.37722  Sterimol/L: 20.7582 
 
 Surface and Volume Properties
  Accessible surface: 731.022  Positive charged surface: 374.865  Negative charged surface: 356.157  Volume: 416.625
  Hydrophobic surface: 542.692  Hydrophilic surface: 188.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.