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NANOSIN-ZINC00232042

 MMsINC code: MMs02190981
Type: Neutral
Formula: C20H21N2S+
SMILES:   s1cc([n+](CC=C)c1Nc1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H20N2S/c1-4-13-22-19(17-9-5-15(2)6-10-17)14-23-20(22)21-18-11-7-16(3)8-12-18/h4-12,14H,1,13H2,2-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -6.18544  SlogP: 5.51544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356872  Sterimol/B1: 3.16437  Sterimol/B2: 3.3587  Sterimol/B3: 4.29469
  Sterimol/B4: 5.72466  Sterimol/L: 18.2285 
 
 Surface and Volume Properties
  Accessible surface: 590.268  Positive charged surface: 331.204  Negative charged surface: 259.064  Volume: 329.125
  Hydrophobic surface: 522.76  Hydrophilic surface: 67.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.