MMsINC Database Search


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MMsINC code: MMs02106400

Type: Neutral
Formula: C₁₆H₁₄ClNO₆S

SMILES:

Clc1ccc(cc1)-c1n2c(CS(=O)(=O)C2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C16H14ClNO6S/c1-23-15(19)12-11-7-25(21,22)8-18(11)14(13(12)16(20)24-2)9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4241 kcal/mol

Physical Properties
Molecular Weight: 383.808 g/mol	logS: -3.70703	SlogP: 2.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0779752	Sterimol/B1: 3.65983	Sterimol/B2: 3.78549	Sterimol/B3: 4.99603
Sterimol/B4: 8.31239	Sterimol/L: 15.6487

Surface and Volume Properties
Accessible surface: 584.301	Positive charged surface: 310.542	Negative charged surface: 273.759	Volume: 315.125
Hydrophobic surface: 424.215	Hydrophilic surface: 160.086

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.