MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00567643

Type: Ionized
Formula: C₁₇H₁₅ClNO₃S-

SMILES:

Clc1ccc(cc1)C(NC(=O)CSc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H16ClNO3S/c18-13-8-6-12(7-9-13)15(10-17(21)22)19-16(20)11-23-14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,19,20)(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)=34.16 kcal/mol

Physical Properties
Molecular Weight: 348.83 g/mol	logS: -5.21925	SlogP: 2.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0705528	Sterimol/B1: 3.42374	Sterimol/B2: 4.43026	Sterimol/B3: 4.75819
Sterimol/B4: 6.57328	Sterimol/L: 17.1379

Surface and Volume Properties
Accessible surface: 588.227	Positive charged surface: 269.571	Negative charged surface: 318.656	Volume: 312
Hydrophobic surface: 448.476	Hydrophilic surface: 139.751

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:

Parent related molecule:

MMs00567642
CHEMBLOCK-ZINC04653312