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ENAMINE-ZINC02662990

 MMsINC code: MMs01283478
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   S(C)c1ncccc1C(=O)N1CCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1
InChI:   InChI=1/C21H21N3O3S2/c1-28-20-19(7-4-10-22-20)21(25)23-11-13-24(14-12-23)29(26,27)18-9-8-16-5-2-3-6-17(16)15-18/h2-10,15H,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.23416  SlogP: 3.1034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128244  Sterimol/B1: 2.29951  Sterimol/B2: 3.55892  Sterimol/B3: 5.44879
  Sterimol/B4: 8.74366  Sterimol/L: 17.1396 
 
 Surface and Volume Properties
  Accessible surface: 664.956  Positive charged surface: 390.593  Negative charged surface: 262.804  Volume: 382.5
  Hydrophobic surface: 548.336  Hydrophilic surface: 116.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.