MMsINC Database Search


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MMsINC code: MMs00626723

Type: Neutral
Formula: C₁₈H₂₀ClNOS

SMILES:

Clc1ccc(SCCC(=O)Nc2c(cccc2C)CC)cc1

InChI:

InChI=1/C18H20ClNOS/c1-3-14-6-4-5-13(2)18(14)20-17(21)11-12-22-16-9-7-15(19)8-10-16/h4-10H,3,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8231 kcal/mol

Physical Properties
Molecular Weight: 333.883 g/mol	logS: -5.85508	SlogP: 5.33169	Reactive groups: 0

Topological Properties
Globularity: 0.0879648	Sterimol/B1: 2.51774	Sterimol/B2: 3.75078	Sterimol/B3: 4.53224
Sterimol/B4: 7.83284	Sterimol/L: 17.6479

Surface and Volume Properties
Accessible surface: 596.208	Positive charged surface: 309.546	Negative charged surface: 286.662	Volume: 325.75
Hydrophobic surface: 515.124	Hydrophilic surface: 81.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.