MMsINC Database Search


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MMsINC code: MMs00098525

Type: Neutral
Formula: C₁₂H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(O)=O

InChI:

InChI=1/C12H14ClNO4S/c13-11-5-4-9(8-10(11)12(15)16)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2286 kcal/mol

Physical Properties
Molecular Weight: 303.766 g/mol	logS: -2.75628	SlogP: 2.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0878053	Sterimol/B1: 2.67168	Sterimol/B2: 3.65519	Sterimol/B3: 3.77659
Sterimol/B4: 6.56155	Sterimol/L: 13.7666

Surface and Volume Properties
Accessible surface: 475.911	Positive charged surface: 267.749	Negative charged surface: 208.163	Volume: 251
Hydrophobic surface: 336.243	Hydrophilic surface: 139.668

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

MMs00098526
ASINEX-ZINC00246247