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CHEMSTAR-ZINC00842142

 MMsINC code: MMs01076547
Type: Neutral
Formula: C21H19N3O6S
SMILES:   S(=O)(=O)(N(CCN1C(=O)c2c(cccc2)C1=O)CCN1C(=O)c2c(cccc2)C1=O)
C
InChI:   InChI=1/C21H19N3O6S/c1-31(29,30)22(10-12-23-18(25)14-6-2-3-7-15(14)19(23)26)11-13-24-20(27)16-8-4-5-9-17(16)21(24)28/h2-9H,10-13H2,1H3

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Potential Energy
Epot(MMFF94)=51.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.464 g/mol  logS: -4.16296  SlogP: 0.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321395  Sterimol/B1: 2.24093  Sterimol/B2: 2.56987  Sterimol/B3: 4.4051
  Sterimol/B4: 9.50943  Sterimol/L: 19.8197 
 
 Surface and Volume Properties
  Accessible surface: 673.143  Positive charged surface: 358.19  Negative charged surface: 314.953  Volume: 379.5
  Hydrophobic surface: 477.563  Hydrophilic surface: 195.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.