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MMsINC code: MMs01389790

Type: Neutral
Formula: C₁₂H₁₃ClNO₃S-

SMILES:

Clc1ccccc1C(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C12H14ClNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6256 kcal/mol

Physical Properties
Molecular Weight: 286.759 g/mol	logS: -3.71524	SlogP: 0.9414	Reactive groups: 0

Topological Properties
Globularity: 0.142292	Sterimol/B1: 2.10992	Sterimol/B2: 4.00649	Sterimol/B3: 4.93262
Sterimol/B4: 8.53613	Sterimol/L: 13.2447

Surface and Volume Properties
Accessible surface: 502.586	Positive charged surface: 223.494	Negative charged surface: 279.093	Volume: 250.875
Hydrophobic surface: 350.405	Hydrophilic surface: 152.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01389791
ENAMINE-ZINC03351293