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IFLAB-ZINC01131510

 MMsINC code: MMs01983427
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C(C)C)cc1
InChI:   InChI=1/C19H19N3O5S/c1-11(2)16(22-18(24)14-5-3-4-6-15(14)19(22)25)17(23)21-12-7-9-13(10-8-12)28(20,26)27/h3-11,16H,1-2H3,(H,21,23)(H2,20,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.88852  SlogP: 1.5933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691276  Sterimol/B1: 2.23436  Sterimol/B2: 3.34646  Sterimol/B3: 4.49085
  Sterimol/B4: 8.55919  Sterimol/L: 17.5509 
 
 Surface and Volume Properties
  Accessible surface: 627.424  Positive charged surface: 328.046  Negative charged surface: 299.379  Volume: 346
  Hydrophobic surface: 377.549  Hydrophilic surface: 249.875
 
 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


MMs01983428
IFLAB-ZINC01131510