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ENAMINE-ZINC03413013

 MMsINC code: MMs01427049
Type: Neutral
Formula: C21H20N2O4S2
SMILES:   S(CC(=O)NC1CCS(=O)(=O)C1)c1oc(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H20N2O4S2/c24-18(22-17-11-12-29(25,26)14-17)13-28-21-23-19(15-7-3-1-4-8-15)20(27-21)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.533 g/mol  logS: -7.24726  SlogP: 3.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03356  Sterimol/B1: 2.42919  Sterimol/B2: 3.31551  Sterimol/B3: 3.88539
  Sterimol/B4: 8.81095  Sterimol/L: 20.2313 
 
 Surface and Volume Properties
  Accessible surface: 693.712  Positive charged surface: 382.219  Negative charged surface: 311.493  Volume: 380.625
  Hydrophobic surface: 508.77  Hydrophilic surface: 184.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.