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MMsINC code: MMs01238708

Type: Ionized
Formula: C₁₅H₂₀ClN₂O₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9503 kcal/mol

Physical Properties
Molecular Weight: 359.854 g/mol	logS: -3.53018	SlogP: 1.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0827829	Sterimol/B1: 2.32326	Sterimol/B2: 3.14804	Sterimol/B3: 4.62887
Sterimol/B4: 7.67072	Sterimol/L: 14.7361

Surface and Volume Properties
Accessible surface: 558.345	Positive charged surface: 345.714	Negative charged surface: 212.631	Volume: 314.875
Hydrophobic surface: 417.065	Hydrophilic surface: 141.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01238707
ENAMINE-ZINC01162871