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PUBCHEM-ZINC06171667

 MMsINC code: MMs03579259
Type: Neutral
Formula: C23H21N4OS2+
SMILES:   s1cc[n+]2cc([nH]c12)CSC1=Nc2c(cccc2)C(=O)N1c1ccccc1C(C)C
InChI:   InChI=1/C23H20N4OS2/c1-15(2)17-7-4-6-10-20(17)27-21(28)18-8-3-5-9-19(18)25-23(27)30-14-16-13-26-11-12-29-22(26)24-16/h3-13,15H,14H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=122.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.58 g/mol  logS: -8.07358  SlogP: 5.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175687  Sterimol/B1: 2.72473  Sterimol/B2: 3.82829  Sterimol/B3: 7.20978
  Sterimol/B4: 9.71507  Sterimol/L: 17.1899 
 
 Surface and Volume Properties
  Accessible surface: 689.534  Positive charged surface: 412.946  Negative charged surface: 276.587  Volume: 401.5
  Hydrophobic surface: 555.112  Hydrophilic surface: 134.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.