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ENAMINE-ZINC04829036

 MMsINC code: MMs01554263
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(C(C(=O)NCc1ccccc1)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C17H21N3O2S/c1-3-7-14-10-15(21)20-17(19-14)23-12(2)16(22)18-11-13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3,(H,18,22)(H,19,20,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -5.00527  SlogP: 2.8607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708195  Sterimol/B1: 2.16564  Sterimol/B2: 3.71674  Sterimol/B3: 3.90289
  Sterimol/B4: 8.75988  Sterimol/L: 16.282 
 
 Surface and Volume Properties
  Accessible surface: 616.379  Positive charged surface: 370.94  Negative charged surface: 245.439  Volume: 321.375
  Hydrophobic surface: 411.676  Hydrophilic surface: 204.703
 
 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.