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CHEMDIV-ZINC06739165

 MMsINC code: MMs01007545
Type: Neutral
Formula: C17H23N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NCCCC)CS(=O)(=O)C2
InChI:   InChI=1/C17H23N3O3S2/c1-3-4-7-18-16(21)12-6-5-11(2)13(8-12)19-17-20-14-9-25(22,23)10-15(14)24-17/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,18,21)(H,19,20)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.521 g/mol  logS: -4.48923  SlogP: 2.20522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280922  Sterimol/B1: 3.25891  Sterimol/B2: 3.30472  Sterimol/B3: 4.29568
  Sterimol/B4: 7.99868  Sterimol/L: 18.6827 
 
 Surface and Volume Properties
  Accessible surface: 645.408  Positive charged surface: 399.133  Negative charged surface: 246.275  Volume: 342.5
  Hydrophobic surface: 447.232  Hydrophilic surface: 198.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.