MMsINC Database Search


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MMsINC code: MMs01764755

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₅S

SMILES:

Clc1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)C)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C18H15ClN2O5S/c1-10(22)15-16(11-2-4-12(19)5-3-11)21(18(24)17(15)23)13-6-8-14(9-7-13)27(20,25)26/h2-9,16,23H,1H3,(H2,20,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0249 kcal/mol

Physical Properties
Molecular Weight: 406.846 g/mol	logS: -4.88682	SlogP: 2.5719	Reactive groups: 1

Topological Properties
Globularity: 0.138682	Sterimol/B1: 2.14942	Sterimol/B2: 5.68867	Sterimol/B3: 6.11208
Sterimol/B4: 6.68928	Sterimol/L: 14.6964

Surface and Volume Properties
Accessible surface: 587.524	Positive charged surface: 268.461	Negative charged surface: 319.063	Volume: 334.25
Hydrophobic surface: 343.627	Hydrophilic surface: 243.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01764756 IBS-ZINC01258747	MMs01764759 IBS-ZINC01258747	MMs01764760 IBS-ZINC01258747
MMs01764757 IBS-ZINC01258747	MMs01764758 IBS-ZINC01258747