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CHEMDIV-ZINC03911261

 MMsINC code: MMs00920840
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C20H23N3O2S/c1-14-10-15(2)13-23(12-14)26(24,25)17-8-9-18-19(11-17)22-20(21-18)16-6-4-3-5-7-16/h3-9,11,14-15H,10,12-13H2,1-2H3,(H,21,22)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.56149  SlogP: 3.8965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103692  Sterimol/B1: 2.50781  Sterimol/B2: 3.81556  Sterimol/B3: 6.42493
  Sterimol/B4: 7.25643  Sterimol/L: 17.2086 
 
 Surface and Volume Properties
  Accessible surface: 623.283  Positive charged surface: 376.935  Negative charged surface: 246.348  Volume: 352.375
  Hydrophobic surface: 489.414  Hydrophilic surface: 133.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.