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ASINEX-ZINC04924889

 MMsINC code: MMs00404611
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H21N3O4S/c22-18(20-13-16-4-2-10-25-16)15-5-7-17(8-6-15)26(23,24)21-12-14-3-1-9-19-11-14/h1,3,5-9,11,16,21H,2,4,10,12-13H2,(H,20,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=44.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -2.57377  SlogP: 1.7353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559733  Sterimol/B1: 2.48271  Sterimol/B2: 2.62212  Sterimol/B3: 5.80371
  Sterimol/B4: 7.72818  Sterimol/L: 19.0467 
 
 Surface and Volume Properties
  Accessible surface: 652.074  Positive charged surface: 425.165  Negative charged surface: 226.909  Volume: 339.125
  Hydrophobic surface: 498.578  Hydrophilic surface: 153.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.