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ASINEX-ZINC04916051

 MMsINC code: MMs00404397
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1cccc1C1CC(=O)C2=C(NC(=O)CC2c2cc(OCC)ccc2)C1
InChI:   InChI=1/C21H21NO3S/c1-2-25-15-6-3-5-13(9-15)16-12-20(24)22-17-10-14(11-18(23)21(16)17)19-7-4-8-26-19/h3-9,14,16H,2,10-12H2,1H3,(H,22,24)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -4.21098  SlogP: 4.1511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885921  Sterimol/B1: 2.38163  Sterimol/B2: 3.57981  Sterimol/B3: 4.81337
  Sterimol/B4: 7.95006  Sterimol/L: 18.699 
 
 Surface and Volume Properties
  Accessible surface: 615.77  Positive charged surface: 359.886  Negative charged surface: 255.885  Volume: 344.625
  Hydrophobic surface: 491.614  Hydrophilic surface: 124.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.