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CHEMBLOCK-ZINC01102466

 MMsINC code: MMs00516456
Type: Neutral
Formula: C21H25NO4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1cc(OC)ccc1)CC
InChI:   InChI=1/C21H25NO4S/c1-4-13-9-10-16-17(11-13)27-20(18(16)21(24)26-5-2)22-19(23)14-7-6-8-15(12-14)25-3/h6-8,12-13H,4-5,9-11H2,1-3H3,(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -6.19845  SlogP: 4.70054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335749  Sterimol/B1: 2.1813  Sterimol/B2: 2.45173  Sterimol/B3: 4.69534
  Sterimol/B4: 10.4674  Sterimol/L: 18.9074 
 
 Surface and Volume Properties
  Accessible surface: 680.734  Positive charged surface: 456.869  Negative charged surface: 223.864  Volume: 372.125
  Hydrophobic surface: 562.661  Hydrophilic surface: 118.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.