MMsINC Database Search


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MMsINC code: MMs00399429

Type: Neutral
Formula: C₁₆H₉Cl₂NO₃S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1C(O)=O)cc(Cl)cc2

InChI:

InChI=1/C16H9Cl2NO3S/c17-8-5-6-10-12(7-8)23-14(13(10)18)15(20)19-11-4-2-1-3-9(11)16(21)22/h1-7H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6292 kcal/mol

Physical Properties
Molecular Weight: 366.224 g/mol	logS: -6.4462	SlogP: 5.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0138691	Sterimol/B1: 2.75308	Sterimol/B2: 2.91696	Sterimol/B3: 3.92938
Sterimol/B4: 6.17428	Sterimol/L: 17.0902

Surface and Volume Properties
Accessible surface: 544.098	Positive charged surface: 216.625	Negative charged surface: 321.9	Volume: 293.875
Hydrophobic surface: 436.382	Hydrophilic surface: 107.716

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

MMs00399430
ASINEX-ZINC04902476