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CHEMDIV-ZINC04919522

 MMsINC code: MMs00967215
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(OCC)cc1)c1cccnc1
InChI:   InChI=1/C19H23N3O4S/c1-2-26-17-9-7-16(8-10-17)21-19(23)15-5-4-12-22(14-15)27(24,25)18-6-3-11-20-13-18/h3,6-11,13,15H,2,4-5,12,14H2,1H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -2.72318  SlogP: 2.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345836  Sterimol/B1: 3.06979  Sterimol/B2: 4.28831  Sterimol/B3: 4.40257
  Sterimol/B4: 6.55696  Sterimol/L: 20.3346 
 
 Surface and Volume Properties
  Accessible surface: 657.864  Positive charged surface: 437.141  Negative charged surface: 220.722  Volume: 358.375
  Hydrophobic surface: 522.697  Hydrophilic surface: 135.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.