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ENAMINE-ZINC03358876

 MMsINC code: MMs01394607
Type: Neutral
Formula: C20H22N4O3S3
SMILES:   s1cccc1-c1nnc(SCC(=O)N(C)C2CCS(=O)(=O)C2)n1Cc1ccccc1
InChI:   InChI=1/C20H22N4O3S3/c1-23(16-9-11-30(26,27)14-16)18(25)13-29-20-22-21-19(17-8-5-10-28-17)24(20)12-15-6-3-2-4-7-15/h2-8,10,16H,9,11-14H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=84.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.619 g/mol  logS: -6.105  SlogP: 3.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453099  Sterimol/B1: 2.5309  Sterimol/B2: 3.17608  Sterimol/B3: 4.70031
  Sterimol/B4: 7.91977  Sterimol/L: 19.7448 
 
 Surface and Volume Properties
  Accessible surface: 696.974  Positive charged surface: 366.421  Negative charged surface: 330.553  Volume: 404.25
  Hydrophobic surface: 523.294  Hydrophilic surface: 173.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.