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MMsINC code: MMs03531985

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₃S

SMILES:

ClCCCC(=O)NC(=S)Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C13H15ClN2O3S/c1-8-4-5-9(12(18)19)7-10(8)15-13(20)16-11(17)3-2-6-14/h4-5,7H,2-3,6H2,1H3,(H,18,19)(H2,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9061 kcal/mol

Physical Properties
Molecular Weight: 314.793 g/mol	logS: -4.0293	SlogP: 2.52522	Reactive groups: 1

Topological Properties
Globularity: 0.0248987	Sterimol/B1: 1.97627	Sterimol/B2: 3.05895	Sterimol/B3: 3.13866
Sterimol/B4: 8.19772	Sterimol/L: 16.7774

Surface and Volume Properties
Accessible surface: 543.768	Positive charged surface: 299.336	Negative charged surface: 244.432	Volume: 273
Hydrophobic surface: 274.633	Hydrophilic surface: 269.135

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

MMs03531986
PUBCHEM-ZINC06079424