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ASINEX-ZINC00052321

 MMsINC code: MMs00065477
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(CC(N)C(OCC)=O)C1CC(=O)N(C1=O)c1ccccc1
InChI:   InChI=1/C15H18N2O4S/c1-2-21-15(20)11(16)9-22-12-8-13(18)17(14(12)19)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9,16H2,1H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.31767  SlogP: 0.9421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947087  Sterimol/B1: 2.30074  Sterimol/B2: 4.13339  Sterimol/B3: 5.60873
  Sterimol/B4: 6.24346  Sterimol/L: 16.7793 
 
 Surface and Volume Properties
  Accessible surface: 581.301  Positive charged surface: 357.236  Negative charged surface: 224.065  Volume: 294.75
  Hydrophobic surface: 383.694  Hydrophilic surface: 197.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.