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ENAMINE-ZINC05689846

 MMsINC code: MMs01633994
Type: Ionized
Formula: C21H20N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)C(Nc2ccc(cc2)-c2ccccc2)C)cc1
InChI:   InChI=1/C21H21N3O3S/c1-15(21(25)24-19-11-13-20(14-12-19)28(22,26)27)23-18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15,23H,1H3,(H3,22,24,25,26,27)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -6.18236  SlogP: 3.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422376  Sterimol/B1: 1.969  Sterimol/B2: 3.85581  Sterimol/B3: 4.07539
  Sterimol/B4: 6.84981  Sterimol/L: 22.4512 
 
 Surface and Volume Properties
  Accessible surface: 681.586  Positive charged surface: 338.4  Negative charged surface: 338.256  Volume: 369.25
  Hydrophobic surface: 512.01  Hydrophilic surface: 169.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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:


MMs01633993
ENAMINE-ZINC05689846