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IBS-ZINC02276230

MMsINC code: MMs01821915

Type: Neutral
Formula: C19H14ClNO3S
SMILES:   Clc1cc(ccc1)C(=O)Nc1scc(-c2ccc(cc2)C)c1C(O)=O
InChI:   InChI=1/C19H14ClNO3S/c1-11-5-7-12(8-6-11)15-10-25-18(16(15)19(23)24)21-17(22)13-3-2-4-14(20)9-13/h2-10H,1H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.7354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.844 g/mol  logS: -6.92387  SlogP: 5.32742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218745  Sterimol/B1: 3.09511  Sterimol/B2: 3.1129  Sterimol/B3: 4.603
  Sterimol/B4: 5.49254  Sterimol/L: 18.5132 
 
 Surface and Volume Properties
  Accessible surface: 605.604  Positive charged surface: 264.151  Negative charged surface: 341.453  Volume: 329.25
  Hydrophobic surface: 495.674  Hydrophilic surface: 109.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01821916
IBS-ZINC02276230