MMsINC Database Search


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MMsINC code: MMs03469270

Type: Neutral
Formula: C₁₇H₂₀ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OCCCC)=O

InChI:

InChI=1/C17H20ClNO4S/c1-3-4-7-23-17(21)13-10-12(5-6-14(13)18)19-16(20)15-11(2)22-8-9-24-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2866 kcal/mol

Physical Properties
Molecular Weight: 369.869 g/mol	logS: -5.55305	SlogP: 4.2303	Reactive groups: 0

Topological Properties
Globularity: 0.0498566	Sterimol/B1: 1.969	Sterimol/B2: 3.2785	Sterimol/B3: 4.5387
Sterimol/B4: 10.385	Sterimol/L: 16.2987

Surface and Volume Properties
Accessible surface: 636.505	Positive charged surface: 404.601	Negative charged surface: 231.904	Volume: 331.375
Hydrophobic surface: 518.624	Hydrophilic surface: 117.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.