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MMsINC code: MMs03873785

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)COc2cc(C)c(cc2)C)cc1C(O)=O

InChI:

InChI=1/C18H17ClN2O4S/c1-10-3-5-13(7-11(10)2)25-9-16(22)21-18(26)20-12-4-6-15(19)14(8-12)17(23)24/h3-8H,9H2,1-2H3,(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)=148.338 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.54671	SlogP: 3.54704	Reactive groups: 0

Topological Properties
Globularity: 0.0163543	Sterimol/B1: 2.47791	Sterimol/B2: 3.66987	Sterimol/B3: 3.67257
Sterimol/B4: 5.77251	Sterimol/L: 20.752

Surface and Volume Properties
Accessible surface: 640.839	Positive charged surface: 344.231	Negative charged surface: 296.608	Volume: 340.625
Hydrophobic surface: 428.469	Hydrophilic surface: 212.37

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

MMs03873786
PUBCHEM-ZINC06846248