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PUBCHEM-ZINC00756347

 MMsINC code: MMs02737750
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1cc(nc1Nc1ccc(cc1)C)-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C21H23N3O2S2/c1-16-5-9-18(10-6-16)22-21-23-20(15-27-21)17-7-11-19(12-8-17)28(25,26)24-13-3-2-4-14-24/h5-12,15H,2-4,13-14H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=72.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -6.01338  SlogP: 5.03672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398071  Sterimol/B1: 3.15912  Sterimol/B2: 3.63326  Sterimol/B3: 4.38013
  Sterimol/B4: 5.13297  Sterimol/L: 21.7494 
 
 Surface and Volume Properties
  Accessible surface: 681.888  Positive charged surface: 405.537  Negative charged surface: 276.351  Volume: 382.375
  Hydrophobic surface: 589.078  Hydrophilic surface: 92.81
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.