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ASINEX-ZINC04066336

 MMsINC code: MMs00300953
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1ccccc1OCCC
InChI:   InChI=1/C22H24N2O3S/c1-3-13-26-18-12-8-7-11-17(18)20-19(15(2)23-22(28)24-20)21(25)27-14-16-9-5-4-6-10-16/h4-12,20H,3,13-14H2,1-2H3,(H2,23,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.08146  SlogP: 4.3735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121609  Sterimol/B1: 2.58411  Sterimol/B2: 3.72398  Sterimol/B3: 6.30079
  Sterimol/B4: 7.67463  Sterimol/L: 16.5109 
 
 Surface and Volume Properties
  Accessible surface: 621.474  Positive charged surface: 379.756  Negative charged surface: 241.718  Volume: 381.5
  Hydrophobic surface: 473.532  Hydrophilic surface: 147.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.