MMsINC Database Search


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MMsINC code: MMs00606261

Type: Ionized
Formula: C₁₅H₁₀ClN₂O₃S-

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H11ClN2O3S/c16-11-6-4-9(5-7-11)13(19)18-15(22)17-12-3-1-2-10(8-12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.888 kcal/mol

Physical Properties
Molecular Weight: 333.775 g/mol	logS: -5.7825	SlogP: 1.8303	Reactive groups: 0

Topological Properties
Globularity: 0.0322817	Sterimol/B1: 2.46325	Sterimol/B2: 3.36487	Sterimol/B3: 4.36327
Sterimol/B4: 6.55154	Sterimol/L: 17.7393

Surface and Volume Properties
Accessible surface: 552.167	Positive charged surface: 210.994	Negative charged surface: 341.174	Volume: 288.125
Hydrophobic surface: 346.451	Hydrophilic surface: 205.716

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

search links for this molecule:

Parent related molecule:

MMs00606260
CHEMBRIDGE-ZINC00310691