MMsINC Database Search


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MMsINC code: MMs02116136

Type: Neutral
Formula: C₁₈H₂₄ClNO₅S

SMILES:

Clc1ccc(cc1)C(=O)CSCC(NC(OC(C)(C)C)=O)C(OCC)=O

InChI:

InChI=1/C18H24ClNO5S/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-26-11-15(21)12-6-8-13(19)9-7-12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2726 kcal/mol

Physical Properties
Molecular Weight: 401.911 g/mol	logS: -5.38236	SlogP: 3.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0388322	Sterimol/B1: 2.36085	Sterimol/B2: 2.7773	Sterimol/B3: 4.11924
Sterimol/B4: 11.6888	Sterimol/L: 19.7508

Surface and Volume Properties
Accessible surface: 715.49	Positive charged surface: 418.226	Negative charged surface: 297.264	Volume: 370.375
Hydrophobic surface: 515.566	Hydrophilic surface: 199.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.