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ASINEX-ZINC04944440

 MMsINC code: MMs00409273
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(CC=C)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)N=1
InChI:   InChI=1/C16H15N3O3S/c1-2-7-23-16-18-14-13(15(22)19-16)11(8-12(21)17-14)9-3-5-10(20)6-4-9/h2-6,11,20H,1,7-8H2,(H2,17,18,19,21,22)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.12033  SlogP: 1.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14806  Sterimol/B1: 4.3265  Sterimol/B2: 4.50352  Sterimol/B3: 5.20835
  Sterimol/B4: 5.26695  Sterimol/L: 16.2686 
 
 Surface and Volume Properties
  Accessible surface: 550.619  Positive charged surface: 313.048  Negative charged surface: 237.572  Volume: 288.75
  Hydrophobic surface: 261.619  Hydrophilic surface: 289
 
 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: no related molecules available.