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MMsINC code: MMs03832506

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1ccc(OCCC)cc1)C(O)=O

InChI:

InChI=1/C18H17ClN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-15-10-12(17(23)24)5-8-14(15)19/h3-8,10H,2,9H2,1H3,(H,23,24)(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.929 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.10141	SlogP: 3.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0163345	Sterimol/B1: 2.60212	Sterimol/B2: 3.80487	Sterimol/B3: 4.06696
Sterimol/B4: 6.02032	Sterimol/L: 21.1531

Surface and Volume Properties
Accessible surface: 648.357	Positive charged surface: 345.162	Negative charged surface: 303.195	Volume: 340.875
Hydrophobic surface: 427.15	Hydrophilic surface: 221.207

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

MMs03832507
PUBCHEM-ZINC06636263