MMsINC Database Search


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MMsINC code: MMs01347845

Type: Ionized
Formula: C₁₃H₁₅ClNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CC(CCC1)C)C(=O)[O-]

InChI:

InChI=1/C13H16ClNO4S/c1-9-3-2-6-15(8-9)20(18,19)12-7-10(13(16)17)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5975 kcal/mol

Physical Properties
Molecular Weight: 316.785 g/mol	logS: -3.2185	SlogP: 1.1241	Reactive groups: 0

Topological Properties
Globularity: 0.180915	Sterimol/B1: 1.969	Sterimol/B2: 4.1892	Sterimol/B3: 4.43818
Sterimol/B4: 7.61785	Sterimol/L: 13.3464

Surface and Volume Properties
Accessible surface: 495.168	Positive charged surface: 252.709	Negative charged surface: 242.459	Volume: 267.875
Hydrophobic surface: 331.021	Hydrophilic surface: 164.147

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01347844
ENAMINE-ZINC03280959