MMsINC Database Search


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MMsINC code: MMs03447308

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₃S-

SMILES:

Clc1ccc(cc1)CC(=O)NC(=S)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O3S/c17-12-5-1-10(2-6-12)9-14(20)19-16(23)18-13-7-3-11(4-8-13)15(21)22/h1-8H,9H2,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1919 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -5.84397	SlogP: 1.75917	Reactive groups: 0

Topological Properties
Globularity: 0.0490064	Sterimol/B1: 2.88668	Sterimol/B2: 4.60023	Sterimol/B3: 4.9935
Sterimol/B4: 5.84147	Sterimol/L: 17.0626

Surface and Volume Properties
Accessible surface: 584.527	Positive charged surface: 241.232	Negative charged surface: 343.295	Volume: 303
Hydrophobic surface: 378.873	Hydrophilic surface: 205.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03447307
PUBCHEM-ZINC05927137