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PUBCHEM-ZINC02975111

 MMsINC code: MMs02970915
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.92 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: 0.0633285  Sterimol/B1: 3.20529  Sterimol/B2: 4.68266  Sterimol/B3: 5.45822
  Sterimol/B4: 6.31799  Sterimol/L: 16.9778 
 
 Surface and Volume Properties
  Accessible surface: 604.555  Positive charged surface: 414.794  Negative charged surface: 189.761  Volume: 346.5
  Hydrophobic surface: 490.658  Hydrophilic surface: 113.897
 
 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.