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ENAMINE-ZINC05263920

 MMsINC code: MMs01604971
Type: Tautomer
Formula: C20H27N3O3S2
SMILES:   S(CC(=O)N(CC(C)C)C1CCS(=O)(=O)C1)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C20H27N3O3S2/c1-15(2)12-23(17-9-10-28(25,26)14-17)19(24)13-27-20-21-11-18(22(20)3)16-7-5-4-6-8-16/h4-8,11,15,17H,9-10,12-14H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.16054  SlogP: 3.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467102  Sterimol/B1: 2.35959  Sterimol/B2: 3.60158  Sterimol/B3: 5.30905
  Sterimol/B4: 7.75516  Sterimol/L: 19.9106 
 
 Surface and Volume Properties
  Accessible surface: 679.862  Positive charged surface: 419.182  Negative charged surface: 260.679  Volume: 390.875
  Hydrophobic surface: 502.929  Hydrophilic surface: 176.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01604970
ENAMINE-ZINC05263920