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PUBCHEM-ZINC02975113

 MMsINC code: MMs02970916
Type: Neutral
Formula: C19H23N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C19H23N3O3S/c1-2-19(23)21-16-8-10-17(11-9-16)26(24,25)22-13-4-3-7-18(22)15-6-5-12-20-14-15/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -2.97357  SlogP: 3.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646338  Sterimol/B1: 3.62868  Sterimol/B2: 3.91542  Sterimol/B3: 5.4317
  Sterimol/B4: 6.2681  Sterimol/L: 17.0355 
 
 Surface and Volume Properties
  Accessible surface: 611.367  Positive charged surface: 416.277  Negative charged surface: 195.091  Volume: 344.625
  Hydrophobic surface: 496.967  Hydrophilic surface: 114.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.