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MMsINC code: MMs01229688

Type: Neutral
Formula: C₁₀H₉ClNO₃S-

SMILES:

Clc1cc(NC(=O)CSCC(=O)[O-])ccc1

InChI:

InChI=1/C10H10ClNO3S/c11-7-2-1-3-8(4-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4278 kcal/mol

Physical Properties
Molecular Weight: 258.705 g/mol	logS: -3.56943	SlogP: 0.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0201759	Sterimol/B1: 2.8112	Sterimol/B2: 3.05534	Sterimol/B3: 3.57164
Sterimol/B4: 6.03245	Sterimol/L: 14.0752

Surface and Volume Properties
Accessible surface: 457.785	Positive charged surface: 186.88	Negative charged surface: 270.905	Volume: 216
Hydrophobic surface: 295.133	Hydrophilic surface: 162.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01229689
ENAMINE-ZINC00392055