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IFLAB-ZINC04304946

MMsINC code: MMs02038013

Type: Neutral
Formula: C21H25N3O2S
SMILES:   S(=O)(=O)(Cc1ccccc1)c1nc2c(n1CCN1CCCCC1)cccc2
InChI:   InChI=1/C21H25N3O2S/c25-27(26,17-18-9-3-1-4-10-18)21-22-19-11-5-6-12-20(19)24(21)16-15-23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.86096  SlogP: 4.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855591  Sterimol/B1: 3.26062  Sterimol/B2: 3.50473  Sterimol/B3: 3.75303
  Sterimol/B4: 9.91337  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 625.633  Positive charged surface: 384.125  Negative charged surface: 241.508  Volume: 369
  Hydrophobic surface: 558.053  Hydrophilic surface: 67.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02038014
IFLAB-ZINC04304946