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ASINEX-ZINC00885164

 MMsINC code: MMs00207713
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N(Cc1cc2cc(ccc2nc1O)CC)CCO
InChI:   InChI=1/C23H25N3O4S/c1-3-15-8-9-19-16(12-15)13-17(21(28)24-19)14-26(10-11-27)23(31)25-20-7-5-4-6-18(20)22(29)30-2/h4-9,12-13,27H,3,10-11,14H2,1-2H3,(H,24,28)(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -6.24986  SlogP: 3.74707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236246  Sterimol/B1: 3.97394  Sterimol/B2: 4.1373  Sterimol/B3: 6.28053
  Sterimol/B4: 9.33383  Sterimol/L: 14.3719 
 
 Surface and Volume Properties
  Accessible surface: 715.042  Positive charged surface: 479.486  Negative charged surface: 230.92  Volume: 412.625
  Hydrophobic surface: 507.206  Hydrophilic surface: 207.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.