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AURORAFEINCHEMIE-ZINC03399661

 MMsINC code: MMs00456193
Type: Ionized
Formula: C18H20N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)C(NC(=O)c1ccccc1)C)C
InChI:   InChI=1/C18H21N3O4S/c1-12(14-8-10-16(11-9-14)26(19,24)25)20-17(22)13(2)21-18(23)15-6-4-3-5-7-15/h3-13H,1-2H3,(H4,19,20,21,22,23,24,25)/p-1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -4.3769  SlogP: 1.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073723  Sterimol/B1: 2.01855  Sterimol/B2: 3.36314  Sterimol/B3: 5.05036
  Sterimol/B4: 8.27173  Sterimol/L: 19.52 
 
 Surface and Volume Properties
  Accessible surface: 644.271  Positive charged surface: 324.113  Negative charged surface: 320.159  Volume: 344.375
  Hydrophobic surface: 435.267  Hydrophilic surface: 209.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs00456192
AURORAFEINCHEMIE-ZINC03399661