MMsINC Database Search


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

MMsINC code: MMs03642816

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₂S+

SMILES:

Clc1sc(cc1)C([NH+]1CCCC1C(O)=O)c1ccncc1C

InChI:

InChI=1/C16H17ClN2O2S/c1-10-9-18-7-6-11(10)15(13-4-5-14(17)22-13)19-8-2-3-12(19)16(20)21/h4-7,9,12,15H,2-3,8H2,1H3,(H,20,21)/p+1/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3472 kcal/mol

Physical Properties
Molecular Weight: 337.851 g/mol	logS: -3.30261	SlogP: 2.42172	Reactive groups: 0

Topological Properties
Globularity: 0.396601	Sterimol/B1: 1.99591	Sterimol/B2: 3.85827	Sterimol/B3: 6.81911
Sterimol/B4: 7.38429	Sterimol/L: 11.767

Surface and Volume Properties
Accessible surface: 532.183	Positive charged surface: 305.546	Negative charged surface: 226.637	Volume: 307.625
Hydrophobic surface: 434.285	Hydrophilic surface: 97.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03642815
PUBCHEM-ZINC06257199