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MMsINC code: MMs00904894

Type: Neutral
Formula: C₁₇H₁₆ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)c2ccc(cc2NC(=O)CCC)C(O)=O)cc1

InChI:

InChI=1/C17H16ClNO5S/c1-2-3-16(20)19-14-10-11(17(21)22)4-9-15(14)25(23,24)13-7-5-12(18)6-8-13/h4-10H,2-3H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4866 kcal/mol

Physical Properties
Molecular Weight: 381.836 g/mol	logS: -4.97956	SlogP: 3.6096	Reactive groups: 0

Topological Properties
Globularity: 0.140785	Sterimol/B1: 3.13089	Sterimol/B2: 4.55289	Sterimol/B3: 4.5647
Sterimol/B4: 8.94771	Sterimol/L: 13.5403

Surface and Volume Properties
Accessible surface: 583.288	Positive charged surface: 272.819	Negative charged surface: 310.469	Volume: 321.375
Hydrophobic surface: 385.551	Hydrophilic surface: 197.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00904895
CHEMDIV-ZINC03028987