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IBS-ZINC02435117

 MMsINC code: MMs01863246
Type: Neutral
Formula: C21H24N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2ccccc2C(C)C)n1CC=C
InChI:   InChI=1/C21H24N4OS2/c1-4-11-25-19(13-16-8-7-12-27-16)23-24-21(25)28-14-20(26)22-18-10-6-5-9-17(18)15(2)3/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=88.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -6.62552  SlogP: 5.23697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493484  Sterimol/B1: 2.27348  Sterimol/B2: 4.1184  Sterimol/B3: 5.82749
  Sterimol/B4: 7.3645  Sterimol/L: 18.1452 
 
 Surface and Volume Properties
  Accessible surface: 709.334  Positive charged surface: 389.006  Negative charged surface: 320.327  Volume: 395.875
  Hydrophobic surface: 506.823  Hydrophilic surface: 202.511
 
 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.