MMsINC Database Search


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MMsINC code: MMs02273728

Type: Neutral
Formula: C₁₈H₁₈ClNO₂S

SMILES:

Clc1ccc(NC(=S)c2ccccc2)cc1C(OC(C)(C)C)=O

InChI:

InChI=1/C18H18ClNO2S/c1-18(2,3)22-17(21)14-11-13(9-10-15(14)19)20-16(23)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.942 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -6.68748	SlogP: 5.0829	Reactive groups: 0

Topological Properties
Globularity: 0.0746554	Sterimol/B1: 2.66482	Sterimol/B2: 3.76123	Sterimol/B3: 4.95762
Sterimol/B4: 7.54229	Sterimol/L: 15.7386

Surface and Volume Properties
Accessible surface: 594.227	Positive charged surface: 307.13	Negative charged surface: 287.096	Volume: 323
Hydrophobic surface: 474.355	Hydrophilic surface: 119.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.