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ASINEX-ZINC00821322

 MMsINC code: MMs00181168
Type: Neutral
Formula: C21H15N3O3S
SMILES:   S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C/c1c2c(n(c1)CC(OC)=O)cccc2
InChI:   InChI=1/C21H15N3O3S/c1-27-19(25)12-23-11-13(14-6-2-4-8-16(14)23)10-18-20(26)24-17-9-5-3-7-15(17)22-21(24)28-18/h2-11H,12H2,1H3/b18-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.435 g/mol  logS: -6.19352  SlogP: 4.2174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0265865  Sterimol/B1: 2.20732  Sterimol/B2: 2.36889  Sterimol/B3: 4.38632
  Sterimol/B4: 9.96721  Sterimol/L: 17.8563 
 
 Surface and Volume Properties
  Accessible surface: 636.511  Positive charged surface: 346.502  Negative charged surface: 283.809  Volume: 349.875
  Hydrophobic surface: 511.267  Hydrophilic surface: 125.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.