MMsINC Database Search


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MMsINC code: MMs02580537

Type: Ionized
Formula: C₁₆H₁₃ClNO₃S-

SMILES:

Clc1ccc(NC(=O)CSCc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C16H14ClNO3S/c17-13-5-7-14(8-6-13)18-15(19)10-22-9-11-1-3-12(4-2-11)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2883 kcal/mol

Physical Properties
Molecular Weight: 334.803 g/mol	logS: -5.31089	SlogP: 2.8418	Reactive groups: 0

Topological Properties
Globularity: 0.0771718	Sterimol/B1: 3.03145	Sterimol/B2: 4.03715	Sterimol/B3: 4.69312
Sterimol/B4: 5.54015	Sterimol/L: 18.1045

Surface and Volume Properties
Accessible surface: 570.411	Positive charged surface: 249.348	Negative charged surface: 321.062	Volume: 295.75
Hydrophobic surface: 399.049	Hydrophilic surface: 171.362

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

search links for this molecule:

Parent related molecule:

MMs02580536
OTAVA-ZINC02887360