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IBS-ZINC02145254

 MMsINC code: MMs01794955
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.14095  SlogP: 1.96019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219388  Sterimol/B1: 2.57005  Sterimol/B2: 2.67894  Sterimol/B3: 6.38738
  Sterimol/B4: 7.17771  Sterimol/L: 15.2223 
 
 Surface and Volume Properties
  Accessible surface: 609.902  Positive charged surface: 376.143  Negative charged surface: 233.759  Volume: 380.375
  Hydrophobic surface: 447.909  Hydrophilic surface: 161.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01794956
IBS-ZINC02145254