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PUBCHEM-ZINC04858476

 MMsINC code: MMs03179201
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S\1c2nc3c(cc(OCC)cc3)cc2CN(CCO)/C/1=N/c1ccccc1
InChI:   InChI=1/C21H21N3O2S/c1-2-26-18-8-9-19-15(13-18)12-16-14-24(10-11-25)21(27-20(16)23-19)22-17-6-4-3-5-7-17/h3-9,12-13,25H,2,10-11,14H2,1H3/b22-21+

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Potential Energy
Epot(MMFF94)=83.6382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.04899  SlogP: 4.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613745  Sterimol/B1: 3.3301  Sterimol/B2: 3.95344  Sterimol/B3: 4.71454
  Sterimol/B4: 6.42091  Sterimol/L: 20.1082 
 
 Surface and Volume Properties
  Accessible surface: 643.024  Positive charged surface: 400.59  Negative charged surface: 236.576  Volume: 360.125
  Hydrophobic surface: 485.967  Hydrophilic surface: 157.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.