MMsINC Database Search


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MMsINC code: MMs00568524

Type: Ionized
Formula: C₁₈H₁₇ClNO₄S-

SMILES:

Clc1cc(ccc1)C(NC(=O)c1ccc(OC)cc1SC)CC(=O)[O-]

InChI:

InChI=1/C18H18ClNO4S/c1-24-13-6-7-14(16(9-13)25-2)18(23)20-15(10-17(21)22)11-4-3-5-12(19)8-11/h3-9,15H,10H2,1-2H3,(H,20,23)(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3266 kcal/mol

Physical Properties
Molecular Weight: 378.856 g/mol	logS: -5.24319	SlogP: 2.7771	Reactive groups: 0

Topological Properties
Globularity: 0.231067	Sterimol/B1: 2.45241	Sterimol/B2: 4.6939	Sterimol/B3: 7.1057
Sterimol/B4: 8.0937	Sterimol/L: 15.3077

Surface and Volume Properties
Accessible surface: 621.846	Positive charged surface: 316.261	Negative charged surface: 305.585	Volume: 336.25
Hydrophobic surface: 476.756	Hydrophilic surface: 145.09

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

Parent related molecule:

MMs00568523
CHEMBLOCK-ZINC04686096