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CHEMDIV-ZINC00429750

MMsINC code: MMs00853498

Type: Neutral
Formula: C20H20N2S
SMILES:   S(C)c1cc(Nc2c3CCCCc3nc3c2cccc3)ccc1
InChI:   InChI=1/C20H20N2S/c1-23-15-8-6-7-14(13-15)21-20-16-9-2-4-11-18(16)22-19-12-5-3-10-17(19)20/h2,4,6-9,11,13H,3,5,10,12H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.9497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -5.70395  SlogP: 5.57904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105785  Sterimol/B1: 3.93272  Sterimol/B2: 3.95953  Sterimol/B3: 5.05872
  Sterimol/B4: 7.21674  Sterimol/L: 15.2774 
 
 Surface and Volume Properties
  Accessible surface: 570.55  Positive charged surface: 346.957  Negative charged surface: 220.905  Volume: 320.75
  Hydrophobic surface: 497.41  Hydrophilic surface: 73.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.