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ENAMINE-ZINC03448707

 MMsINC code: MMs01449040
Type: Neutral
Formula: C21H28N2O4S3
SMILES:   s1c2cc(OCC)ccc2nc1SCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChI:   InChI=1/C21H28N2O4S3/c1-2-27-17-8-9-18-19(12-17)29-21(22-18)28-13-20(24)23(15-6-4-3-5-7-15)16-10-11-30(25,26)14-16/h8-9,12,15-16H,2-7,10-11,13-14H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.663 g/mol  logS: -6.07022  SlogP: 4.1355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400958  Sterimol/B1: 3.67529  Sterimol/B2: 3.90942  Sterimol/B3: 5.32946
  Sterimol/B4: 5.65012  Sterimol/L: 21.397 
 
 Surface and Volume Properties
  Accessible surface: 704.031  Positive charged surface: 428.407  Negative charged surface: 275.624  Volume: 413
  Hydrophobic surface: 550.895  Hydrophilic surface: 153.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.