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IFLAB-ZINC04570284

 MMsINC code: MMs02060541
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C19H21N3O3S2/c1-13-14(2)26-19(17(13)12-20)21-18(23)15-6-8-16(9-7-15)27(24,25)22-10-4-3-5-11-22/h6-9H,3-5,10-11H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=67.8884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.81238  SlogP: 3.66352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386488  Sterimol/B1: 3.53041  Sterimol/B2: 3.92521  Sterimol/B3: 4.61546
  Sterimol/B4: 5.82004  Sterimol/L: 19.4155 
 
 Surface and Volume Properties
  Accessible surface: 653.874  Positive charged surface: 373.348  Negative charged surface: 280.525  Volume: 362.125
  Hydrophobic surface: 500.923  Hydrophilic surface: 152.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.