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MMsINC code: MMs01230995

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₃S-

SMILES:

Clc1ccc(cc1)C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C15H15ClN2O3S/c16-13-5-3-12(4-6-13)15(19)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8101 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.34567	SlogP: 2.28407	Reactive groups: 0

Topological Properties
Globularity: 0.0224447	Sterimol/B1: 2.45989	Sterimol/B2: 3.17874	Sterimol/B3: 3.19302
Sterimol/B4: 5.20825	Sterimol/L: 19.6773

Surface and Volume Properties
Accessible surface: 572.615	Positive charged surface: 251.108	Negative charged surface: 321.507	Volume: 293.625
Hydrophobic surface: 421.683	Hydrophilic surface: 150.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs01230994
ENAMINE-ZINC00457035