MMsINC Database Search


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MMsINC code: MMs01679086

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)C)cc1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H15ClN2O4S/c1-11-16(17(21-25-11)12-6-4-3-5-7-12)18(22)20-15-10-13(26(2,23)24)8-9-14(15)19/h3-10H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.249 kcal/mol

Physical Properties
Molecular Weight: 390.847 g/mol	logS: -5.58477	SlogP: 3.95922	Reactive groups: 0

Topological Properties
Globularity: 0.117134	Sterimol/B1: 2.07403	Sterimol/B2: 3.51702	Sterimol/B3: 5.48144
Sterimol/B4: 10.2077	Sterimol/L: 13.6034

Surface and Volume Properties
Accessible surface: 597.41	Positive charged surface: 253.33	Negative charged surface: 344.08	Volume: 331.875
Hydrophobic surface: 478.737	Hydrophilic surface: 118.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.