MMsINC Database Search


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MMsINC code: MMs01686961

Type: Neutral
Formula: C₁₅H₁₂ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)C(=O)C)cc1C(O)=O

InChI:

InChI=1/C15H12ClNO5S/c1-9(18)10-3-2-4-11(7-10)17-23(21,22)12-5-6-14(16)13(8-12)15(19)20/h2-8,17H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.449 kcal/mol

Physical Properties
Molecular Weight: 353.782 g/mol	logS: -4.06268	SlogP: 3.0416	Reactive groups: 0

Topological Properties
Globularity: 0.267785	Sterimol/B1: 3.17253	Sterimol/B2: 4.22347	Sterimol/B3: 5.59084
Sterimol/B4: 6.56311	Sterimol/L: 12.9293

Surface and Volume Properties
Accessible surface: 530.095	Positive charged surface: 250.431	Negative charged surface: 279.664	Volume: 287.75
Hydrophobic surface: 327.426	Hydrophilic surface: 202.669

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

MMs01686962
ENAMINE-ZINC06623306