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MMsINC code: MMs00053050

Type: Neutral
Formula: C₁₁H₁₃ClN₂O₃S

SMILES:

Clc1ncccc1C(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C11H13ClN2O3S/c1-18-6-4-8(11(16)17)14-10(15)7-3-2-5-13-9(7)12/h2-3,5,8H,4,6H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9831 kcal/mol

Physical Properties
Molecular Weight: 288.755 g/mol	logS: -2.50791	SlogP: 1.6711	Reactive groups: 0

Topological Properties
Globularity: 0.111473	Sterimol/B1: 2.05674	Sterimol/B2: 3.69965	Sterimol/B3: 4.29915
Sterimol/B4: 8.87191	Sterimol/L: 13.4835

Surface and Volume Properties
Accessible surface: 500.48	Positive charged surface: 266.57	Negative charged surface: 233.909	Volume: 245.875
Hydrophobic surface: 328.736	Hydrophilic surface: 171.744

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00053051
APOLLO-ZINC02539746