MMsINC Database Search


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MMsINC code: MMs02626589

Type: Neutral
Formula: C₁₈H₁₈ClNO₂S

SMILES:

Clc1ccc(NC(=S)c2ccccc2C)cc1C(OC(C)C)=O

InChI:

InChI=1/C18H18ClNO2S/c1-11(2)22-18(21)15-10-13(8-9-16(15)19)20-17(23)14-7-5-4-6-12(14)3/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)=120.5 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -6.83419	SlogP: 5.00122	Reactive groups: 0

Topological Properties
Globularity: 0.0819556	Sterimol/B1: 2.41306	Sterimol/B2: 2.98337	Sterimol/B3: 5.23603
Sterimol/B4: 8.17728	Sterimol/L: 15.4712

Surface and Volume Properties
Accessible surface: 600.806	Positive charged surface: 317.017	Negative charged surface: 283.79	Volume: 324.25
Hydrophobic surface: 481.397	Hydrophilic surface: 119.409

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.