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CHEMBLOCK-ZINC04622885

MMsINC code: MMs00563376

Type: Neutral
Formula: C15H23N3OS
SMILES:   S=C(NCCN1CCOCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C15H23N3OS/c1-17(2)14-5-3-13(4-6-14)15(20)16-7-8-18-9-11-19-12-10-18/h3-6H,7-12H2,1-2H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.435 g/mol  logS: -2.88275  SlogP: 1.3499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331561  Sterimol/B1: 2.89849  Sterimol/B2: 3.98433  Sterimol/B3: 4.44706
  Sterimol/B4: 4.58596  Sterimol/L: 18.0358 
 
 Surface and Volume Properties
  Accessible surface: 570.784  Positive charged surface: 438.98  Negative charged surface: 131.804  Volume: 298.75
  Hydrophobic surface: 483.944  Hydrophilic surface: 86.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00563377
CHEMBLOCK-ZINC04622885