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ENAMINE-ZINC03372264

 MMsINC code: MMs01402529
Type: Ionized
Formula: C18H23N3O4S
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)C([NH2+]CCc2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C18H23N3O4S/c1-13(20-12-11-14-3-7-16(25-2)8-4-14)18(22)21-15-5-9-17(10-6-15)26(19,23)24/h3-10,13,20H,11-12H2,1-2H3,(H3,19,21,22,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.78748  SlogP: 0.79987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363641  Sterimol/B1: 1.98789  Sterimol/B2: 3.36496  Sterimol/B3: 3.98176
  Sterimol/B4: 6.92864  Sterimol/L: 22.7202 
 
 Surface and Volume Properties
  Accessible surface: 670.836  Positive charged surface: 394.598  Negative charged surface: 276.239  Volume: 355.5
  Hydrophobic surface: 483.884  Hydrophilic surface: 186.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 1
  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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Parent related molecule:


MMs01402528
ENAMINE-ZINC03372264