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IBS-ZINC06661156

 MMsINC code: MMs01961590
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1cc2c([nH]c(C)c2C)cc1)C
InChI:   InChI=1/C19H21N3O3S/c1-11-12(2)21-18-9-6-15(10-17(11)18)19(23)22-13(3)14-4-7-16(8-5-14)26(20,24)25/h4-10,13,21H,1-3H3,(H,22,23)(H2,20,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.61649  SlogP: 3.01864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339221  Sterimol/B1: 3.03707  Sterimol/B2: 3.29356  Sterimol/B3: 4.52425
  Sterimol/B4: 6.28761  Sterimol/L: 19.7432 
 
 Surface and Volume Properties
  Accessible surface: 639.992  Positive charged surface: 349.455  Negative charged surface: 284.732  Volume: 344.875
  Hydrophobic surface: 425.363  Hydrophilic surface: 214.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01961591
IBS-ZINC06661156