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ASINEX-ZINC00914945

 MMsINC code: MMs00217833
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1c2N=CN(C(CC)C(OCC)=O)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C18H18N2O3S/c1-3-14(18(22)23-4-2)20-11-19-16-13(17(20)21)10-15(24-16)12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -5.60629  SlogP: 3.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674715  Sterimol/B1: 2.4251  Sterimol/B2: 3.70888  Sterimol/B3: 4.7026
  Sterimol/B4: 7.23069  Sterimol/L: 19.0207 
 
 Surface and Volume Properties
  Accessible surface: 597.037  Positive charged surface: 334.39  Negative charged surface: 262.647  Volume: 318
  Hydrophobic surface: 471.067  Hydrophilic surface: 125.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.