MMsINC Database Search


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

MMsINC code: MMs01043690

Type: Neutral
Formula: C₁₇H₁₆ClNO₂S

SMILES:

Clc1sc2cc(n(c2c1)Cc1cc(ccc1C)C)C(OC)=O

InChI:

InChI=1/C17H16ClNO2S/c1-10-4-5-11(2)12(6-10)9-19-13-8-16(18)22-15(13)7-14(19)17(20)21-3/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6302 kcal/mol

Physical Properties
Molecular Weight: 333.839 g/mol	logS: -5.48728	SlogP: 5.07434	Reactive groups: 0

Topological Properties
Globularity: 0.143711	Sterimol/B1: 2.91001	Sterimol/B2: 3.92329	Sterimol/B3: 4.4066
Sterimol/B4: 6.92847	Sterimol/L: 13.9516

Surface and Volume Properties
Accessible surface: 528.141	Positive charged surface: 256.551	Negative charged surface: 271.59	Volume: 304
Hydrophobic surface: 476.976	Hydrophilic surface: 51.165

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.