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ASINEX-ZINC02815334

 MMsINC code: MMs00278445
Type: Ionized
Formula: C18H21N2O3S-
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)/p-1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.07001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -5.67527  SlogP: 2.03077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162403  Sterimol/B1: 2.36092  Sterimol/B2: 4.53233  Sterimol/B3: 5.77526
  Sterimol/B4: 7.88812  Sterimol/L: 15.4625 
 
 Surface and Volume Properties
  Accessible surface: 608.69  Positive charged surface: 361.065  Negative charged surface: 247.625  Volume: 327.75
  Hydrophobic surface: 436.312  Hydrophilic surface: 172.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00278444
ASINEX-ZINC02815334