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ENAMINE-ZINC03506417

 MMsINC code: MMs01479978
Type: Neutral
Formula: C20H28N4O2S2
SMILES:   s1cccc1Cc1nnc(SCC(=O)NCC2OCCC2)n1C1CCCCC1
InChI:   InChI=1/C20H28N4O2S2/c25-19(21-13-16-8-4-10-26-16)14-28-20-23-22-18(12-17-9-5-11-27-17)24(20)15-6-2-1-3-7-15/h5,9,11,15-16H,1-4,6-8,10,12-14H2,(H,21,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.602 g/mol  logS: -5.28068  SlogP: 3.91837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572196  Sterimol/B1: 2.31374  Sterimol/B2: 3.91238  Sterimol/B3: 5.522
  Sterimol/B4: 8.35111  Sterimol/L: 19.4657 
 
 Surface and Volume Properties
  Accessible surface: 708.185  Positive charged surface: 473.065  Negative charged surface: 235.12  Volume: 396.875
  Hydrophobic surface: 586.149  Hydrophilic surface: 122.036
 
 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.