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AURORAFEINCHEMIE-ZINC06510086

 MMsINC code: MMs00476987
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1cccc1C(=O)N1CCCC1C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H19N3O3S/c1-12(22)19-13-6-8-14(9-7-13)20-17(23)15-4-2-10-21(15)18(24)16-5-3-11-25-16/h3,5-9,11,15H,2,4,10H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -3.98995  SlogP: 2.9498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448871  Sterimol/B1: 3.09475  Sterimol/B2: 4.2182  Sterimol/B3: 4.87503
  Sterimol/B4: 6.07468  Sterimol/L: 19.1141 
 
 Surface and Volume Properties
  Accessible surface: 606.588  Positive charged surface: 362.133  Negative charged surface: 244.456  Volume: 327.25
  Hydrophobic surface: 502.725  Hydrophilic surface: 103.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.