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MMsINC code: MMs03487817

Type: Neutral
Formula: C₁₇H₁₄ClN₃O₄S

SMILES:

Clc1ccc(NC(=O)CSc2[nH]c3cc(OC)ccc3n2)cc1C(O)=O

InChI:

InChI=1/C17H14ClN3O4S/c1-25-10-3-5-13-14(7-10)21-17(20-13)26-8-15(22)19-9-2-4-12(18)11(6-9)16(23)24/h2-7H,8H2,1H3,(H,19,22)(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8373 kcal/mol

Physical Properties
Molecular Weight: 391.835 g/mol	logS: -6.17822	SlogP: 3.6539	Reactive groups: 0

Topological Properties
Globularity: 0.0112725	Sterimol/B1: 2.52583	Sterimol/B2: 3.31762	Sterimol/B3: 4.18841
Sterimol/B4: 5.21706	Sterimol/L: 21.9305

Surface and Volume Properties
Accessible surface: 634.815	Positive charged surface: 367.9	Negative charged surface: 266.915	Volume: 327.75
Hydrophobic surface: 404.761	Hydrophilic surface: 230.054

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03487818
PUBCHEM-ZINC06009412