MMsINC Database Search


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MMsINC code: MMs02193456

Type: Neutral
Formula: C₇H₆ClNO₅S

SMILES:

Clc1cc(O)c(cc1S(=O)(=O)N)C(O)=O

InChI:

InChI=1/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1445 kcal/mol

Physical Properties
Molecular Weight: 251.646 g/mol	logS: -1.95323	SlogP: 0.3912	Reactive groups: 0

Topological Properties
Globularity: 0.0601051	Sterimol/B1: 3.00808	Sterimol/B2: 3.25987	Sterimol/B3: 3.37804
Sterimol/B4: 5.32589	Sterimol/L: 11.1205

Surface and Volume Properties
Accessible surface: 380.907	Positive charged surface: 173.563	Negative charged surface: 207.344	Volume: 178.125
Hydrophobic surface: 125.617	Hydrophilic surface: 255.29

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02193457
NANOSIN-ZINC01081540