MMsINC Database Search


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MMsINC code: MMs03708270

Type: Neutral
Formula: C₁₅H₁₆ClNO₄S

SMILES:

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

InChI:

InChI=1/C15H16ClNO4S/c1-3-20-15(19)11-8-10(4-5-12(11)16)17-14(18)13-9(2)21-6-7-22-13/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3327 kcal/mol

Physical Properties
Molecular Weight: 341.815 g/mol	logS: -4.83606	SlogP: 3.4501	Reactive groups: 0

Topological Properties
Globularity: 0.0594759	Sterimol/B1: 2.1794	Sterimol/B2: 3.01419	Sterimol/B3: 4.62566
Sterimol/B4: 9.42937	Sterimol/L: 14.7502

Surface and Volume Properties
Accessible surface: 574.311	Positive charged surface: 353.118	Negative charged surface: 221.193	Volume: 296.125
Hydrophobic surface: 456.429	Hydrophilic surface: 117.882

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.