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MMsINC code: MMs02706271

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₃S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)C(C)C)C(O)=O

InChI:

InChI=1/C12H13ClN2O3S/c1-6(2)10(16)15-12(19)14-9-5-7(11(17)18)3-4-8(9)13/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5818 kcal/mol

Physical Properties
Molecular Weight: 300.766 g/mol	logS: -4.16505	SlogP: 2.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0458569	Sterimol/B1: 1.969	Sterimol/B2: 4.68668	Sterimol/B3: 4.73907
Sterimol/B4: 5.43146	Sterimol/L: 14.8985

Surface and Volume Properties
Accessible surface: 502.158	Positive charged surface: 263.634	Negative charged surface: 238.524	Volume: 257.375
Hydrophobic surface: 273.205	Hydrophilic surface: 228.953

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

MMs02706272
PUBCHEM-ZINC00570108