MMsINC Database Search


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MMsINC code: MMs02715811

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1C)NC(=O)c1ccccc1

InChI:

InChI=1/C18H13ClN2O2S/c1-11-16(15(22)12-7-9-14(19)10-8-12)24-18(20-11)21-17(23)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9186 kcal/mol

Physical Properties
Molecular Weight: 356.833 g/mol	logS: -6.09965	SlogP: 4.58822	Reactive groups: 0

Topological Properties
Globularity: 0.0090203	Sterimol/B1: 2.01898	Sterimol/B2: 2.46797	Sterimol/B3: 2.80615
Sterimol/B4: 9.21307	Sterimol/L: 18.0278

Surface and Volume Properties
Accessible surface: 585.545	Positive charged surface: 270.862	Negative charged surface: 314.683	Volume: 313
Hydrophobic surface: 500.885	Hydrophilic surface: 84.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.