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MMsINC code: MMs03191872

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃S

SMILES:

Clc1cc(NC(=S)Nc2ccc(cc2)C(O)=O)c(OC)cc1

InChI:

InChI=1/C15H13ClN2O3S/c1-21-13-7-4-10(16)8-12(13)18-15(22)17-11-5-2-9(3-6-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.215 kcal/mol

Physical Properties
Molecular Weight: 336.799 g/mol	logS: -5.22276	SlogP: 3.8557	Reactive groups: 0

Topological Properties
Globularity: 0.0291763	Sterimol/B1: 2.51207	Sterimol/B2: 2.57446	Sterimol/B3: 3.48192
Sterimol/B4: 8.40407	Sterimol/L: 16.1505

Surface and Volume Properties
Accessible surface: 559.349	Positive charged surface: 307.385	Negative charged surface: 251.965	Volume: 288.625
Hydrophobic surface: 375.921	Hydrophilic surface: 183.428

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

MMs03191873
PUBCHEM-ZINC05041694