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ENAMINE-ZINC03412918

 MMsINC code: MMs01426978
Type: Neutral
Formula: C20H21N3O3S3
SMILES:   s1c2cc(NC(=O)C3N(S(=O)(=O)CC)Cc4c(C3)cccc4)ccc2nc1SC
InChI:   InChI=1/C20H21N3O3S3/c1-3-29(25,26)23-12-14-7-5-4-6-13(14)10-17(23)19(24)21-15-8-9-16-18(11-15)28-20(22-16)27-2/h4-9,11,17H,3,10,12H2,1-2H3,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.604 g/mol  logS: -6.05824  SlogP: 3.99967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786876  Sterimol/B1: 2.17178  Sterimol/B2: 2.56578  Sterimol/B3: 5.47335
  Sterimol/B4: 8.06438  Sterimol/L: 20.6622 
 
 Surface and Volume Properties
  Accessible surface: 684.11  Positive charged surface: 375.038  Negative charged surface: 309.072  Volume: 387.875
  Hydrophobic surface: 528.811  Hydrophilic surface: 155.299
 
 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.