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ASINEX-ZINC01324402

 MMsINC code: MMs00234639
Type: Neutral
Formula: C19H18N2O3S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)N1CCOCC1
InChI:   InChI=1/C19H18N2O3S/c22-17(14-4-2-1-3-5-14)13-21-15-6-11-25-18(15)12-16(21)19(23)20-7-9-24-10-8-20/h1-6,11-12H,7-10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -3.77513  SlogP: 3.3245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124553  Sterimol/B1: 3.58839  Sterimol/B2: 3.59912  Sterimol/B3: 3.8376
  Sterimol/B4: 9.4368  Sterimol/L: 14.1429 
 
 Surface and Volume Properties
  Accessible surface: 579.415  Positive charged surface: 340.288  Negative charged surface: 239.127  Volume: 327
  Hydrophobic surface: 520.399  Hydrophilic surface: 59.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.