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ASINEX-ZINC02239793

 MMsINC code: MMs00266161
Type: Neutral
Formula: C21H22N2OS2
SMILES:   S1N(C(=S)C2=C1C(N(c1c2cc(cc1)C)C)(C)C)c1cc(OC)ccc1
InChI:   InChI=1/C21H22N2OS2/c1-13-9-10-17-16(11-13)18-19(21(2,3)22(17)4)26-23(20(18)25)14-7-6-8-15(12-14)24-5/h6-12H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -7.57241  SlogP: 5.43892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099189  Sterimol/B1: 1.969  Sterimol/B2: 3.3707  Sterimol/B3: 4.59522
  Sterimol/B4: 9.90683  Sterimol/L: 15.7681 
 
 Surface and Volume Properties
  Accessible surface: 623.144  Positive charged surface: 389.191  Negative charged surface: 233.953  Volume: 363.125
  Hydrophobic surface: 533.964  Hydrophilic surface: 89.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.