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IFLAB-ZINC01794667

 MMsINC code: MMs01986696
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(OCCCC)ccc2)cc1
InChI:   InChI=1/C20H21N3O4S2/c1-2-3-12-27-17-6-4-5-15(14-17)19(24)22-16-7-9-18(10-8-16)29(25,26)23-20-21-11-13-28-20/h4-11,13-14H,2-3,12H2,1H3,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.58266  SlogP: 4.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175602  Sterimol/B1: 3.3265  Sterimol/B2: 3.98746  Sterimol/B3: 4.36275
  Sterimol/B4: 5.96768  Sterimol/L: 22.9655 
 
 Surface and Volume Properties
  Accessible surface: 706.565  Positive charged surface: 412.326  Negative charged surface: 294.239  Volume: 380
  Hydrophobic surface: 524.843  Hydrophilic surface: 181.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.