MMsINC Database Search


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MMsINC code: MMs03592134

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)\C=C/c2occc2)cc1C(O)=O

InChI:

InChI=1/C15H11ClN2O4S/c16-12-5-3-9(8-11(12)14(20)21)17-15(23)18-13(19)6-4-10-2-1-7-22-10/h1-8H,(H,20,21)(H2,17,18,19,23)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.046 kcal/mol

Physical Properties
Molecular Weight: 350.782 g/mol	logS: -5.77944	SlogP: 3.1576	Reactive groups: 0

Topological Properties
Globularity: 0.0683173	Sterimol/B1: 2.88286	Sterimol/B2: 3.36452	Sterimol/B3: 4.11833
Sterimol/B4: 6.35125	Sterimol/L: 15.8263

Surface and Volume Properties
Accessible surface: 553.269	Positive charged surface: 270.605	Negative charged surface: 282.664	Volume: 288.25
Hydrophobic surface: 366.397	Hydrophilic surface: 186.872

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03592135
PUBCHEM-ZINC06192128