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ENAMINE-ZINC07002972

 MMsINC code: MMs01718471
Type: Ionized
Formula: C18H21N3O4S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]C(C(=O)Nc1cc(ccc1)C(=O)C)
C
InChI:   InChI=1/C18H21N3O4S/c1-12(18(23)21-16-5-3-4-15(10-16)13(2)22)20-11-14-6-8-17(9-7-14)26(19,24)25/h3-10,12,20H,11H2,1-2H3,(H3,19,21,23,24,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -3.9879  SlogP: 1.2178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309776  Sterimol/B1: 2.19387  Sterimol/B2: 2.79229  Sterimol/B3: 4.46268
  Sterimol/B4: 8.23737  Sterimol/L: 19.3642 
 
 Surface and Volume Properties
  Accessible surface: 650.41  Positive charged surface: 340.901  Negative charged surface: 309.51  Volume: 348.125
  Hydrophobic surface: 432.769  Hydrophilic surface: 217.641
 
 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:


MMs01718470
ENAMINE-ZINC07002972