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MMsINC code: MMs03804055

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1c(cc(OCC(=O)NC(=S)Nc2cccc(C(O)=O)c2C)cc1C)C

InChI:

InChI=1/C19H19ClN2O4S/c1-10-7-13(8-11(2)17(10)20)26-9-16(23)22-19(27)21-15-6-4-5-14(12(15)3)18(24)25/h4-8H,9H2,1-3H3,(H,24,25)(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.574 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.08028	SlogP: 3.85546	Reactive groups: 0

Topological Properties
Globularity: 0.0186396	Sterimol/B1: 2.27657	Sterimol/B2: 2.55938	Sterimol/B3: 3.8793
Sterimol/B4: 6.69673	Sterimol/L: 21.3771

Surface and Volume Properties
Accessible surface: 656.914	Positive charged surface: 363.008	Negative charged surface: 293.907	Volume: 359.5
Hydrophobic surface: 455.149	Hydrophilic surface: 201.765

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03804056
PUBCHEM-ZINC06571494