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MMsINC code: MMs02544473

Type: Neutral
Formula: C₁₇H₁₈ClNO₄S

SMILES:

Clc1ccc(cc1)-c1sc(C(O)=O)c(NC(OC(C)(C)C)=O)c1C

InChI:

InChI=1/C17H18ClNO4S/c1-9-12(19-16(22)23-17(2,3)4)14(15(20)21)24-13(9)10-5-7-11(18)8-6-10/h5-8H,1-4H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4927 kcal/mol

Physical Properties
Molecular Weight: 367.853 g/mol	logS: -5.71143	SlogP: 5.42212	Reactive groups: 0

Topological Properties
Globularity: 0.0599265	Sterimol/B1: 2.19239	Sterimol/B2: 3.83671	Sterimol/B3: 4.43367
Sterimol/B4: 7.90321	Sterimol/L: 16.6759

Surface and Volume Properties
Accessible surface: 592.462	Positive charged surface: 296.268	Negative charged surface: 296.194	Volume: 324
Hydrophobic surface: 420.533	Hydrophilic surface: 171.929

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02544474
OAKWOOD-ZINC02528645