MMsINC Database Search


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MMsINC code: MMs02748610

Type: Neutral
Formula: C₁₉H₁₆ClNO₅S

SMILES:

Clc1cc(-c2oc(cc2)\C=C\2/SC(=O)N(C(C(OC)=O)C)C/2=O)c(cc1)C

InChI:

InChI=1/C19H16ClNO5S/c1-10-4-5-12(20)8-14(10)15-7-6-13(26-15)9-16-17(22)21(19(24)27-16)11(2)18(23)25-3/h4-9,11H,1-3H3/b16-9-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4161 kcal/mol

Physical Properties
Molecular Weight: 405.858 g/mol	logS: -7.07501	SlogP: 4.50622	Reactive groups: 0

Topological Properties
Globularity: 0.0673246	Sterimol/B1: 2.53776	Sterimol/B2: 3.16208	Sterimol/B3: 5.4178
Sterimol/B4: 7.09762	Sterimol/L: 19.1131

Surface and Volume Properties
Accessible surface: 635.554	Positive charged surface: 333.957	Negative charged surface: 301.597	Volume: 350.125
Hydrophobic surface: 497.754	Hydrophilic surface: 137.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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.