MMsINC Database Search


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MMsINC code: MMs00206267

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1cc(ccc1OC)C(=O)NC(=S)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H17ClN2O4S/c1-3-25-17(23)11-4-7-13(8-5-11)20-18(26)21-16(22)12-6-9-15(24-2)14(19)10-12/h4-10H,3H2,1-2H3,(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.073 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.31197	SlogP: 3.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0118082	Sterimol/B1: 2.52012	Sterimol/B2: 3.70702	Sterimol/B3: 4.37626
Sterimol/B4: 4.6017	Sterimol/L: 23.2395

Surface and Volume Properties
Accessible surface: 659.023	Positive charged surface: 378.246	Negative charged surface: 280.777	Volume: 344.625
Hydrophobic surface: 481.199	Hydrophilic surface: 177.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.