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ANALYTICONDISCOVERY-ZINC08296484

 MMsINC code: MMs00039424
Type: Neutral
Formula: C21H18N2O3S2
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC3SCc3occc3)C2=O)cc1
InChI:   InChI=1/C21H18N2O3S2/c24-20-19-18(28-12-15-2-1-8-26-15)5-7-23(19)21(25)16-10-13(3-4-17(16)22-20)14-6-9-27-11-14/h1-4,6,8-11,18-19H,5,7,12H2,(H,22,24)/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=112.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -6.71804  SlogP: 4.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100532  Sterimol/B1: 2.43427  Sterimol/B2: 3.58261  Sterimol/B3: 5.82808
  Sterimol/B4: 7.57891  Sterimol/L: 18.9295 
 
 Surface and Volume Properties
  Accessible surface: 654.245  Positive charged surface: 317.509  Negative charged surface: 336.736  Volume: 364.625
  Hydrophobic surface: 521.79  Hydrophilic surface: 132.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.