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MMsINC code: MMs01307012

Type: Neutral
Formula: C₁₅H₁₄ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C15H14ClNO4S/c1-2-17(11-6-4-3-5-7-11)22(20,21)12-8-9-14(16)13(10-12)15(18)19/h3-10H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4829 kcal/mol

Physical Properties
Molecular Weight: 339.799 g/mol	logS: -4.1532	SlogP: 3.2534	Reactive groups: 0

Topological Properties
Globularity: 0.11154	Sterimol/B1: 2.19239	Sterimol/B2: 2.45671	Sterimol/B3: 5.54879
Sterimol/B4: 7.14157	Sterimol/L: 14.2819

Surface and Volume Properties
Accessible surface: 515.238	Positive charged surface: 247.906	Negative charged surface: 267.332	Volume: 287.625
Hydrophobic surface: 357.039	Hydrophilic surface: 158.199

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

MMs01307013
ENAMINE-ZINC03209113