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PUBCHEM-ZINC00683069

 MMsINC code: MMs02727020
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2ccc(cc2C)C)C)cc1
InChI:   InChI=1/C20H21N3O4S2/c1-13-4-9-18(14(2)12-13)27-15(3)19(24)22-16-5-7-17(8-6-16)29(25,26)23-20-21-10-11-28-20/h4-12,15H,1-3H3,(H,21,23)(H,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.5265  SlogP: 3.96674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324136  Sterimol/B1: 3.25858  Sterimol/B2: 3.874  Sterimol/B3: 4.60852
  Sterimol/B4: 6.21717  Sterimol/L: 20.4638 
 
 Surface and Volume Properties
  Accessible surface: 698.353  Positive charged surface: 395.817  Negative charged surface: 302.536  Volume: 378.875
  Hydrophobic surface: 524.903  Hydrophilic surface: 173.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.