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PUBCHEM-ZINC06391057

 MMsINC code: MMs03702779
Type: Neutral
Formula: C20H20N2O2S
SMILES:   s1cc(c2c1cccc2)C(N1CCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C20H20N2O2S/c1-13-8-9-16(21-11-13)19(22-10-4-6-17(22)20(23)24)15-12-25-18-7-3-2-5-14(15)18/h2-3,5,7-9,11-12,17,19H,4,6,10H2,1H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.12813  SlogP: 4.33862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193235  Sterimol/B1: 2.10971  Sterimol/B2: 3.98651  Sterimol/B3: 4.55395
  Sterimol/B4: 10.7264  Sterimol/L: 13.2859 
 
 Surface and Volume Properties
  Accessible surface: 569.128  Positive charged surface: 342.927  Negative charged surface: 223.247  Volume: 334.5
  Hydrophobic surface: 501.401  Hydrophilic surface: 67.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03702780
PUBCHEM-ZINC06391057