MMsINC Database Search


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MMsINC code: MMs01278734

Type: Ionized
Formula: C₁₄H₁₇ClNO₄S-

SMILES:

Clc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1C(=O)[O-]

InChI:

InChI=1/C14H18ClNO4S/c1-16(10-5-3-2-4-6-10)21(19,20)11-7-8-13(15)12(9-11)14(17)18/h7-10H,2-6H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.681 kcal/mol

Physical Properties
Molecular Weight: 330.812 g/mol	logS: -3.73372	SlogP: 1.6567	Reactive groups: 0

Topological Properties
Globularity: 0.19361	Sterimol/B1: 2.47377	Sterimol/B2: 3.39934	Sterimol/B3: 5.53115
Sterimol/B4: 7.12535	Sterimol/L: 14.096

Surface and Volume Properties
Accessible surface: 509.26	Positive charged surface: 264.311	Negative charged surface: 244.95	Volume: 284.75
Hydrophobic surface: 367.538	Hydrophilic surface: 141.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01278733
ENAMINE-ZINC02655716