MMsINC Database Search


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MMsINC code: MMs01551918

Type: Neutral
Formula: C₁₉H₂₀ClNO₄S

SMILES:

Clc1ccccc1C(NC(=O)COC(=O)c1ccc(SC)cc1OC)C

InChI:

InChI=1/C19H20ClNO4S/c1-12(14-6-4-5-7-16(14)20)21-18(22)11-25-19(23)15-9-8-13(26-3)10-17(15)24-2/h4-10,12H,11H2,1-3H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6024 kcal/mol

Physical Properties
Molecular Weight: 393.891 g/mol	logS: -5.84036	SlogP: 4.2002	Reactive groups: 0

Topological Properties
Globularity: 0.0265766	Sterimol/B1: 2.13633	Sterimol/B2: 3.64717	Sterimol/B3: 5.03935
Sterimol/B4: 7.44305	Sterimol/L: 19.5792

Surface and Volume Properties
Accessible surface: 672.185	Positive charged surface: 379.167	Negative charged surface: 293.018	Volume: 356
Hydrophobic surface: 535.206	Hydrophilic surface: 136.979

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.