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IBS-ZINC05341997

 MMsINC code: MMs01940174
Type: Ionized
Formula: C20H22NO3S+
SMILES:   s1cccc1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CC(CCC2)C)C\1=O
InChI:   InChI=1/C20H21NO3S/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(24-20(15)16)10-14-5-3-9-25-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/p+1/b18-10-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.79619  SlogP: 3.1511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874963  Sterimol/B1: 2.57177  Sterimol/B2: 3.9009  Sterimol/B3: 5.45202
  Sterimol/B4: 8.31317  Sterimol/L: 15.2572 
 
 Surface and Volume Properties
  Accessible surface: 612.907  Positive charged surface: 393.662  Negative charged surface: 219.245  Volume: 340.875
  Hydrophobic surface: 510.679  Hydrophilic surface: 102.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01940173
IBS-ZINC05341997