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AURORAFEINCHEMIE-ZINC05387792

 MMsINC code: MMs00475000
Type: Neutral
Formula: C14H19N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CN1C(=O)C(NC1=O)C(CC)C
InChI:   InChI=1/C14H19N3O4S/c1-3-9(2)12-13(18)17(14(19)16-12)8-10-4-6-11(7-5-10)22(15,20)21/h4-7,9,12H,3,8H2,1-2H3,(H,16,19)(H2,15,20,21)/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.226658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.389 g/mol  logS: -3.27497  SlogP: 1.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130678  Sterimol/B1: 2.47193  Sterimol/B2: 2.752  Sterimol/B3: 4.88429
  Sterimol/B4: 7.08783  Sterimol/L: 15.0366 
 
 Surface and Volume Properties
  Accessible surface: 540.242  Positive charged surface: 319.863  Negative charged surface: 220.378  Volume: 287.375
  Hydrophobic surface: 273.963  Hydrophilic surface: 266.279
 
 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


MMs00475001
AURORAFEINCHEMIE-ZINC05387792