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MMsINC code: MMs03132357

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OCCC)cc2)cc1C(O)=O

InChI:

InChI=1/C18H17ClN2O4S/c1-2-9-25-13-6-3-11(4-7-13)16(22)21-18(26)20-12-5-8-15(19)14(10-12)17(23)24/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)=134.734 kcal/mol

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

Topological Properties
Globularity: 0.020695	Sterimol/B1: 2.54901	Sterimol/B2: 3.13335	Sterimol/B3: 4.0376
Sterimol/B4: 5.89177	Sterimol/L: 21.6484

Surface and Volume Properties
Accessible surface: 649.667	Positive charged surface: 356.669	Negative charged surface: 292.997	Volume: 340.625
Hydrophobic surface: 430.959	Hydrophilic surface: 218.708

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

MMs03132358
PUBCHEM-ZINC04549559