MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00218423

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄S-

SMILES:

Clc1cc(ccc1)-c1oc(cc1)C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1

InChI:

InChI=1/C17H13ClN2O4S/c18-12-3-1-2-11(10-12)15-8-9-16(24-15)17(21)20-13-4-6-14(7-5-13)25(19,22)23/h1-10H,(H3,19,20,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1094 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -6.48691	SlogP: 3.8239	Reactive groups: 0

Topological Properties
Globularity: 0.00926091	Sterimol/B1: 2.48521	Sterimol/B2: 2.71483	Sterimol/B3: 3.47236
Sterimol/B4: 8.10483	Sterimol/L: 19.1635

Surface and Volume Properties
Accessible surface: 595.013	Positive charged surface: 232.92	Negative charged surface: 362.093	Volume: 314.75
Hydrophobic surface: 446.938	Hydrophilic surface: 148.075

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

search links for this molecule:

Parent related molecule:

MMs00218422
ASINEX-ZINC00915930