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PUBCHEM-ZINC06066150

 MMsINC code: MMs03519361
Type: Neutral
Formula: C20H24N3O3S+
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1[nH]c2[n+](c1)cccc2C
InChI:   InChI=1/C20H23N3O3S/c1-14-6-5-9-22-13-19(21-20(14)22)17-7-4-8-18(10-17)27(24,25)23-11-15(2)26-16(3)12-23/h4-10,13,15-16H,11-12H2,1-3H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -4.99801  SlogP: 2.52672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465312  Sterimol/B1: 3.07641  Sterimol/B2: 4.70937  Sterimol/B3: 4.8959
  Sterimol/B4: 6.07232  Sterimol/L: 18.2148 
 
 Surface and Volume Properties
  Accessible surface: 638.138  Positive charged surface: 420.525  Negative charged surface: 217.613  Volume: 360.375
  Hydrophobic surface: 475.435  Hydrophilic surface: 162.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules: no related molecules available.