MMsINC Database Search


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MMsINC code: MMs02140101

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)C(OC)=O)cc1

InChI:

InChI=1/C14H12ClNO4S/c1-20-14(17)10-3-2-4-12(9-10)16-21(18,19)13-7-5-11(15)6-8-13/h2-9,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.407 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -4.16274	SlogP: 2.9274	Reactive groups: 0

Topological Properties
Globularity: 0.176528	Sterimol/B1: 3.40466	Sterimol/B2: 4.33922	Sterimol/B3: 4.51639
Sterimol/B4: 5.97573	Sterimol/L: 13.41

Surface and Volume Properties
Accessible surface: 524.855	Positive charged surface: 268.68	Negative charged surface: 256.175	Volume: 272.5
Hydrophobic surface: 403.112	Hydrophilic surface: 121.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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.