MMsINC Database Search


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MMsINC code: MMs01222578

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(O)=O

InChI:

InChI=1/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3917 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -3.69445	SlogP: 2.7831	Reactive groups: 0

Topological Properties
Globularity: 0.0978626	Sterimol/B1: 3.33808	Sterimol/B2: 3.38921	Sterimol/B3: 4.88742
Sterimol/B4: 5.64251	Sterimol/L: 16.0262

Surface and Volume Properties
Accessible surface: 514.529	Positive charged surface: 230.318	Negative charged surface: 284.211	Volume: 266.375
Hydrophobic surface: 336.123	Hydrophilic surface: 178.406

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01222579
ENAMINE-ZINC00050046