MMsINC Database Search


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MMsINC code: MMs01289213

Type: Neutral
Formula: C₈H₆ClNO₃S

SMILES:

ClCN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.91616 kcal/mol

Physical Properties
Molecular Weight: 231.659 g/mol	logS: -2.29725	SlogP: 1.0274	Reactive groups: 1

Topological Properties
Globularity: 0.0521542	Sterimol/B1: 3.14758	Sterimol/B2: 3.14842	Sterimol/B3: 3.58078
Sterimol/B4: 4.73752	Sterimol/L: 11.4816

Surface and Volume Properties
Accessible surface: 379.711	Positive charged surface: 145.626	Negative charged surface: 234.085	Volume: 175.625
Hydrophobic surface: 197.835	Hydrophilic surface: 181.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.