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CHEMDIV-ZINC02958899

 MMsINC code: MMs00898378
Type: Neutral
Formula: C19H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCCCC1)CS(=O)(=O)C2
InChI:   InChI=1/C19H25N3O3S2/c23-18(20-14-5-3-1-2-4-6-14)13-7-9-15(10-8-13)21-19-22-16-11-27(24,25)12-17(16)26-19/h7-10,14,16-17H,1-6,11-12H2,(H,20,23)(H,21,22)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=84.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.559 g/mol  logS: -5.27092  SlogP: 2.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036306  Sterimol/B1: 2.27165  Sterimol/B2: 4.00411  Sterimol/B3: 4.69123
  Sterimol/B4: 5.71612  Sterimol/L: 20.5087 
 
 Surface and Volume Properties
  Accessible surface: 654.47  Positive charged surface: 408.099  Negative charged surface: 246.371  Volume: 362.625
  Hydrophobic surface: 477.349  Hydrophilic surface: 177.121
 
 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.