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ENAMINE-ZINC03250859

 MMsINC code: MMs01330568
Type: Neutral
Formula: C20H23N3O6S
SMILES:   S(=O)(=O)(NCC(OC(C(=O)Nc1ccc(NC(=O)C)cc1)C)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O6S/c1-13-4-10-18(11-5-13)30(27,28)21-12-19(25)29-14(2)20(26)23-17-8-6-16(7-9-17)22-15(3)24/h4-11,14,21H,12H2,1-3H3,(H,22,24)(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.485 g/mol  logS: -4.63804  SlogP: 1.80212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456462  Sterimol/B1: 2.31686  Sterimol/B2: 2.49745  Sterimol/B3: 6.28946
  Sterimol/B4: 7.4827  Sterimol/L: 22.5971 
 
 Surface and Volume Properties
  Accessible surface: 737.158  Positive charged surface: 416.408  Negative charged surface: 320.751  Volume: 387
  Hydrophobic surface: 507.131  Hydrophilic surface: 230.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.