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IBS-ZINC02336182

 MMsINC code: MMs01835930
Type: Neutral
Formula: C21H22N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCc1cc(ccc1)C)N(CC=C)C2=O
InChI:   InChI=1/C21H22N2OS2/c1-3-11-23-20(24)18-16-9-4-5-10-17(16)26-19(18)22-21(23)25-13-15-8-6-7-14(2)12-15/h3,6-8,12H,1,4-5,9-11,13H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -6.92517  SlogP: 5.76436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605886  Sterimol/B1: 2.15739  Sterimol/B2: 4.58249  Sterimol/B3: 5.99503
  Sterimol/B4: 7.231  Sterimol/L: 18.2892 
 
 Surface and Volume Properties
  Accessible surface: 656.202  Positive charged surface: 410.536  Negative charged surface: 245.667  Volume: 368
  Hydrophobic surface: 549.687  Hydrophilic surface: 106.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.