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IFLAB-ZINC04275220

 MMsINC code: MMs02033945
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H19N3O2S/c1-14(26)25-10-9-18-19(12-23)22(28-20(18)13-25)24-21(27)11-16-7-4-6-15-5-2-3-8-17(15)16/h2-8H,9-11,13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=101.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -5.99445  SlogP: 4.12512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101851  Sterimol/B1: 2.2309  Sterimol/B2: 4.0539  Sterimol/B3: 5.5132
  Sterimol/B4: 9.10959  Sterimol/L: 17.3833 
 
 Surface and Volume Properties
  Accessible surface: 646.3  Positive charged surface: 376.847  Negative charged surface: 262.173  Volume: 363.25
  Hydrophobic surface: 506.805  Hydrophilic surface: 139.495
 
 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.