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CHEMDIV-ZINC06918172

 MMsINC code: MMs01062218
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NC1CCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H25N3O3S2/c1-12-7-8-13(18(23)20-14-5-3-2-4-6-14)9-15(12)21-19-22-16-10-27(24,25)11-17(16)26-19/h7-9,14,16-17H,2-6,10-11H2,1H3,(H,20,23)(H,21,22)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=77.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -4.91617  SlogP: 2.73782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045992  Sterimol/B1: 2.25376  Sterimol/B2: 3.62565  Sterimol/B3: 3.69502
  Sterimol/B4: 10.7642  Sterimol/L: 17.4638 
 
 Surface and Volume Properties
  Accessible surface: 659.408  Positive charged surface: 413.745  Negative charged surface: 245.662  Volume: 365.375
  Hydrophobic surface: 492.72  Hydrophilic surface: 166.688
 
 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.