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ENAMINE-ZINC03422687

 MMsINC code: MMs01432807
Type: Neutral
Formula: C21H19N3O5S2
SMILES:   S1c2c(NC(=O)C1C)cc(cc2)C(=O)Nc1ccc(S(=O)(=O)NCc2occc2)cc1
InChI:   InChI=1/C21H19N3O5S2/c1-13-20(25)24-18-11-14(4-9-19(18)30-13)21(26)23-15-5-7-17(8-6-15)31(27,28)22-12-16-3-2-10-29-16/h2-11,13,22H,12H2,1H3,(H,23,26)(H,24,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.531 g/mol  logS: -6.41186  SlogP: 3.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360067  Sterimol/B1: 3.10696  Sterimol/B2: 3.54436  Sterimol/B3: 4.55726
  Sterimol/B4: 6.04468  Sterimol/L: 23.3733 
 
 Surface and Volume Properties
  Accessible surface: 717.109  Positive charged surface: 358.678  Negative charged surface: 358.431  Volume: 392.25
  Hydrophobic surface: 465.157  Hydrophilic surface: 251.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.