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MMsINC code: MMs00468492

Type: Ionized
Formula: C₁₃H₁₆ClN₂O₃S-

SMILES:

Clc1cc(NC(=O)NC(CCSC)C(=O)[O-])ccc1C

InChI:

InChI=1/C13H17ClN2O3S/c1-8-3-4-9(7-10(8)14)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6735 kcal/mol

Physical Properties
Molecular Weight: 315.801 g/mol	logS: -3.77289	SlogP: 1.64152	Reactive groups: 0

Topological Properties
Globularity: 0.0549193	Sterimol/B1: 2.97104	Sterimol/B2: 3.87859	Sterimol/B3: 5.06185
Sterimol/B4: 6.38322	Sterimol/L: 14.7433

Surface and Volume Properties
Accessible surface: 555	Positive charged surface: 272.594	Negative charged surface: 282.407	Volume: 281.875
Hydrophobic surface: 381.995	Hydrophilic surface: 173.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00468491
AURORAFEINCHEMIE-ZINC04090034