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MMsINC code: MMs01238707

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₄S

SMILES:

Clc1cc(NC2CCCCC2)c(cc1S(=O)(=O)N(C)C)C(O)=O

InChI:

InChI=1/C15H21ClN2O4S/c1-18(2)23(21,22)14-8-11(15(19)20)13(9-12(14)16)17-10-6-4-3-5-7-10/h8-10,17H,3-7H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8459 kcal/mol

Physical Properties
Molecular Weight: 360.862 g/mol	logS: -3.26973	SlogP: 3.0331	Reactive groups: 0

Topological Properties
Globularity: 0.0821505	Sterimol/B1: 1.9901	Sterimol/B2: 3.83225	Sterimol/B3: 3.95719
Sterimol/B4: 8.74016	Sterimol/L: 14.9826

Surface and Volume Properties
Accessible surface: 562.008	Positive charged surface: 378.68	Negative charged surface: 183.328	Volume: 310.125
Hydrophobic surface: 416.948	Hydrophilic surface: 145.06

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

MMs01238708
ENAMINE-ZINC01162871