MMsINC Database Search


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MMsINC code: MMs01304389

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1365 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -3.82599	SlogP: 2.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0993469	Sterimol/B1: 2.98769	Sterimol/B2: 3.08119	Sterimol/B3: 4.23629
Sterimol/B4: 7.26779	Sterimol/L: 13.504

Surface and Volume Properties
Accessible surface: 484.119	Positive charged surface: 233.309	Negative charged surface: 250.81	Volume: 267
Hydrophobic surface: 334.622	Hydrophilic surface: 149.497

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01304390
ENAMINE-ZINC03201187