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ENAMINE-ZINC02660372

 MMsINC code: MMs01281754
Type: Neutral
Formula: C19H22N4O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C19H22N4O6S/c1-13-18(25)17(15(12-24)10-20-13)11-21-22-19(26)14-3-2-4-16(9-14)30(27,28)23-5-7-29-8-6-23/h2-4,9-11,24-25H,5-8,12H2,1H3,(H,22,26)/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.473 g/mol  logS: -2.20751  SlogP: 0.63912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290853  Sterimol/B1: 2.01578  Sterimol/B2: 3.70208  Sterimol/B3: 3.73851
  Sterimol/B4: 9.11406  Sterimol/L: 19.6329 
 
 Surface and Volume Properties
  Accessible surface: 691.468  Positive charged surface: 480.159  Negative charged surface: 211.309  Volume: 375.875
  Hydrophobic surface: 464.437  Hydrophilic surface: 227.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.