MMsINC Database Search


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MMsINC code: MMs03071498

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₂S

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(O)=O)-c1cc(sc1C)C

InChI:

InChI=1/C16H11Cl2NO2S/c1-7-3-10(8(2)22-7)14-6-12(16(20)21)11-4-9(17)5-13(18)15(11)19-14/h3-6H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8038 kcal/mol

Physical Properties
Molecular Weight: 352.241 g/mol	logS: -6.08711	SlogP: 5.58514	Reactive groups: 0

Topological Properties
Globularity: 0.00903199	Sterimol/B1: 2.49364	Sterimol/B2: 2.51152	Sterimol/B3: 5.31645
Sterimol/B4: 6.48778	Sterimol/L: 15.9031

Surface and Volume Properties
Accessible surface: 528.239	Positive charged surface: 214.183	Negative charged surface: 308.771	Volume: 294.25
Hydrophobic surface: 424.236	Hydrophilic surface: 104.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03071499
PUBCHEM-ZINC03756887