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CHEMDIV-ZINC06728851

 MMsINC code: MMs01003121
Type: Neutral
Formula: C16H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1c(noc1C)C
InChI:   InChI=1/C16H21N3O4S/c1-12-16(13(2)23-17-12)24(20,21)19-9-7-18(8-10-19)14-5-4-6-15(11-14)22-3/h4-6,11H,7-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.427 g/mol  logS: -2.49254  SlogP: 1.81094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375093  Sterimol/B1: 2.21496  Sterimol/B2: 3.22802  Sterimol/B3: 3.6675
  Sterimol/B4: 6.98711  Sterimol/L: 16.8107 
 
 Surface and Volume Properties
  Accessible surface: 563.083  Positive charged surface: 356.185  Negative charged surface: 206.898  Volume: 316.625
  Hydrophobic surface: 468.43  Hydrophilic surface: 94.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.