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ASINEX-ZINC02815334

 MMsINC code: MMs00278444
Type: Neutral
Formula: C18H22N2O3S
SMILES:   S(C(CCCC)C(O)=O)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C18H22N2O3S/c1-3-4-10-15(17(22)23)24-18-19-12(2)14(16(21)20-18)11-13-8-6-5-7-9-13/h5-9,15H,3-4,10-11H2,1-2H3,(H,22,23)(H,19,20,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.451 g/mol  logS: -5.41482  SlogP: 3.36547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771398  Sterimol/B1: 3.6644  Sterimol/B2: 3.98542  Sterimol/B3: 4.11412
  Sterimol/B4: 5.47719  Sterimol/L: 18.2139 
 
 Surface and Volume Properties
  Accessible surface: 599.898  Positive charged surface: 382.439  Negative charged surface: 217.459  Volume: 330.875
  Hydrophobic surface: 412.134  Hydrophilic surface: 187.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00278445
ASINEX-ZINC02815334