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MMsINC code: MMs01288035

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)CCCC)cc1C(O)=O

InChI:

InChI=1/C17H18ClNO4S/c1-2-3-4-12-5-7-13(8-6-12)19-24(22,23)14-9-10-16(18)15(11-14)17(20)21/h5-11,19H,2-4H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.829 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -5.76999	SlogP: 4.18157	Reactive groups: 0

Topological Properties
Globularity: 0.0921401	Sterimol/B1: 3.45473	Sterimol/B2: 4.38373	Sterimol/B3: 5.22248
Sterimol/B4: 5.27211	Sterimol/L: 17.5633

Surface and Volume Properties
Accessible surface: 598.465	Positive charged surface: 330.042	Negative charged surface: 268.423	Volume: 321
Hydrophobic surface: 407.04	Hydrophilic surface: 191.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01288036
ENAMINE-ZINC02858521