MMsINC Database Search


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MMsINC code: MMs00752858

Type: Neutral
Formula: C₁₅H₂₀ClNO₂S

SMILES:

Clc1ccc(SCCC(=O)N2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C15H20ClNO2S/c1-11-9-17(10-12(2)19-11)15(18)7-8-20-14-5-3-13(16)4-6-14/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8604 kcal/mol

Physical Properties
Molecular Weight: 313.849 g/mol	logS: -4.03497	SlogP: 3.458	Reactive groups: 0

Topological Properties
Globularity: 0.0446199	Sterimol/B1: 2.20693	Sterimol/B2: 2.48217	Sterimol/B3: 4.91956
Sterimol/B4: 6.2461	Sterimol/L: 17.2616

Surface and Volume Properties
Accessible surface: 557.655	Positive charged surface: 321.43	Negative charged surface: 236.224	Volume: 294
Hydrophobic surface: 446.692	Hydrophilic surface: 110.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.