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MMsINC code: MMs00568523

Type: Neutral
Formula: C₁₈H₁₈ClNO₄S

SMILES:

Clc1cc(ccc1)C(NC(=O)c1ccc(OC)cc1SC)CC(O)=O

InChI:

InChI=1/C18H18ClNO4S/c1-24-13-6-7-14(16(9-13)25-2)18(23)20-15(10-17(21)22)11-4-3-5-12(19)8-11/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4718 kcal/mol

Physical Properties
Molecular Weight: 379.864 g/mol	logS: -4.98274	SlogP: 4.1118	Reactive groups: 0

Topological Properties
Globularity: 0.216033	Sterimol/B1: 4.38118	Sterimol/B2: 4.56815	Sterimol/B3: 5.97035
Sterimol/B4: 7.11283	Sterimol/L: 14.7767

Surface and Volume Properties
Accessible surface: 621.398	Positive charged surface: 340.072	Negative charged surface: 281.326	Volume: 337.375
Hydrophobic surface: 472.519	Hydrophilic surface: 148.879

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00568524
CHEMBLOCK-ZINC04686096