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ENAMINE-ZINC03186407

 MMsINC code: MMs01299557
Type: Neutral
Formula: C21H21N3O3S2
SMILES:   s1cc(nc1NC(=O)C1N(S(=O)(=O)c2ccccc2)CCCC1)-c1ccccc1
InChI:   InChI=1/C21H21N3O3S2/c25-20(23-21-22-18(15-28-21)16-9-3-1-4-10-16)19-13-7-8-14-24(19)29(26,27)17-11-5-2-6-12-17/h1-6,9-12,15,19H,7-8,13-14H2,(H,22,23,25)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.549 g/mol  logS: -5.91557  SlogP: 3.992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623839  Sterimol/B1: 4.24311  Sterimol/B2: 4.2672  Sterimol/B3: 4.98106
  Sterimol/B4: 6.21447  Sterimol/L: 17.8972 
 
 Surface and Volume Properties
  Accessible surface: 642.165  Positive charged surface: 365.441  Negative charged surface: 276.724  Volume: 381.875
  Hydrophobic surface: 557.413  Hydrophilic surface: 84.752
 
 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.