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PUBCHEM-ZINC01129055

 MMsINC code: MMs02775975
Type: Neutral
Formula: C21H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2oc3c(cc(C)c(c3)C)c2C)cc1
InChI:   InChI=1/C21H19N3O4S2/c1-12-10-17-14(3)19(28-18(17)11-13(12)2)20(25)23-15-4-6-16(7-5-15)30(26,27)24-21-22-8-9-29-21/h4-11H,1-3H3,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=76.5924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.532 g/mol  logS: -7.19464  SlogP: 4.86766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753481  Sterimol/B1: 3.63622  Sterimol/B2: 4.51908  Sterimol/B3: 5.22449
  Sterimol/B4: 5.49524  Sterimol/L: 19.0922 
 
 Surface and Volume Properties
  Accessible surface: 685.83  Positive charged surface: 383.385  Negative charged surface: 296.616  Volume: 380.5
  Hydrophobic surface: 526.13  Hydrophilic surface: 159.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.