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IFLAB-ZINC05240787

 MMsINC code: MMs02080858
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(CCN(C2)C(OCC)=O)c(C#N)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C20H21N3O3S2/c1-3-26-20(25)23-10-9-13-15(11-21)19(28-17(13)12-23)22-18(24)14-7-5-6-8-16(14)27-4-2/h5-8H,3-4,9-10,12H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=81.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.80038  SlogP: 4.76505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321225  Sterimol/B1: 2.14594  Sterimol/B2: 2.80515  Sterimol/B3: 4.87333
  Sterimol/B4: 10.0781  Sterimol/L: 18.1623 
 
 Surface and Volume Properties
  Accessible surface: 691.408  Positive charged surface: 442.105  Negative charged surface: 249.303  Volume: 379.125
  Hydrophobic surface: 492.888  Hydrophilic surface: 198.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.