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ASINEX-ZINC02990596

 MMsINC code: MMs00282849
Type: Neutral
Formula: C21H16ClNO3S
SMILES:   Clc1ccccc1CN1c2c(cccc2)C(O)(CC(=O)c2sccc2)C1=O
InChI:   InChI=1/C21H16ClNO3S/c22-16-8-3-1-6-14(16)13-23-17-9-4-2-7-15(17)21(26,20(23)25)12-18(24)19-10-5-11-27-19/h1-11,26H,12-13H2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.882 g/mol  logS: -5.69087  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742349  Sterimol/B1: 3.79071  Sterimol/B2: 3.85024  Sterimol/B3: 4.2854
  Sterimol/B4: 7.55123  Sterimol/L: 16.8304 
 
 Surface and Volume Properties
  Accessible surface: 602.137  Positive charged surface: 287.108  Negative charged surface: 315.029  Volume: 348.125
  Hydrophobic surface: 536.702  Hydrophilic surface: 65.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.