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ASINEX-ZINC00969753

 MMsINC code: MMs00226628
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NC1CCCCC1O)C
InChI:   InChI=1/C21H26N2O4S/c1-28(26,27)23(15-16-7-3-2-4-8-16)18-13-11-17(12-14-18)21(25)22-19-9-5-6-10-20(19)24/h2-4,7-8,11-14,19-20,24H,5-6,9-10,15H2,1H3,(H,22,25)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.96585  SlogP: 2.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629191  Sterimol/B1: 2.34436  Sterimol/B2: 3.54986  Sterimol/B3: 5.49651
  Sterimol/B4: 7.17071  Sterimol/L: 18.4151 
 
 Surface and Volume Properties
  Accessible surface: 653.86  Positive charged surface: 396.672  Negative charged surface: 257.188  Volume: 378.125
  Hydrophobic surface: 506.113  Hydrophilic surface: 147.747
 
 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: no related molecules available.