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ENAMINE-ZINC03338441

MMsINC code: MMs01381408

Type: Ionized
Formula: C18H23N3O4S
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C[NH2+]C(C(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C18H23N3O4S/c1-13(18(22)21-12-14-3-7-16(25-2)8-4-14)20-11-15-5-9-17(10-6-15)26(19,23)24/h3-10,13,20H,11-12H2,1-2H3,(H3,19,21,22,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.67005  SlogP: 0.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323216  Sterimol/B1: 2.13198  Sterimol/B2: 3.31353  Sterimol/B3: 3.83844
  Sterimol/B4: 5.75734  Sterimol/L: 22.813 
 
 Surface and Volume Properties
  Accessible surface: 673.477  Positive charged surface: 403.974  Negative charged surface: 269.503  Volume: 354.125
  Hydrophobic surface: 478.536  Hydrophilic surface: 194.941
 
 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:


MMs01381407
ENAMINE-ZINC03338441