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CHEMBRIDGE-ZINC00944689

 MMsINC code: MMs00646786
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)C)N(Cc1ccccc1)C2=O)C
InChI:   InChI=1/C21H22N2O2S2/c1-13-8-9-16-17(10-13)27-19-18(16)20(25)23(11-15-6-4-3-5-7-15)21(22-19)26-12-14(2)24/h3-7,13H,8-12H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -6.80895  SlogP: 5.10494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0620023  Sterimol/B1: 3.28391  Sterimol/B2: 4.30611  Sterimol/B3: 5.59171
  Sterimol/B4: 7.67492  Sterimol/L: 16.7458 
 
 Surface and Volume Properties
  Accessible surface: 647.028  Positive charged surface: 404.792  Negative charged surface: 242.236  Volume: 369.875
  Hydrophobic surface: 540.166  Hydrophilic surface: 106.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.