MMsINC Database Search


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

MMsINC code: MMs02657574

Type: Neutral
Formula: C₁₁H₉ClN₂S

SMILES:

Clc1cccnc1Sc1nccc(c1)C

InChI:

InChI=1/C11H9ClN2S/c1-8-4-6-13-10(7-8)15-11-9(12)3-2-5-14-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2427 kcal/mol

Physical Properties
Molecular Weight: 236.726 g/mol	logS: -3.54459	SlogP: 3.58962	Reactive groups: 0

Topological Properties
Globularity: 0.00579246	Sterimol/B1: 2.18666	Sterimol/B2: 2.51231	Sterimol/B3: 4.61189
Sterimol/B4: 4.66945	Sterimol/L: 13.4811

Surface and Volume Properties
Accessible surface: 435.163	Positive charged surface: 241.885	Negative charged surface: 193.279	Volume: 210.625
Hydrophobic surface: 383.571	Hydrophilic surface: 51.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.