MMsINC Database Search


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

MMsINC code: MMs01645520

Type: Neutral
Formula: C₁₆H₁₇ClN₂OS

SMILES:

Clc1cc(NC(=O)Cc2sccc2)c(N2CCCC2)cc1

InChI:

InChI=1/C16H17ClN2OS/c17-12-5-6-15(19-7-1-2-8-19)14(10-12)18-16(20)11-13-4-3-9-21-13/h3-6,9-10H,1-2,7-8,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.365 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -4.43709	SlogP: 4.18287	Reactive groups: 0

Topological Properties
Globularity: 0.0807245	Sterimol/B1: 2.41066	Sterimol/B2: 3.58365	Sterimol/B3: 4.59979
Sterimol/B4: 7.72513	Sterimol/L: 15.6896

Surface and Volume Properties
Accessible surface: 555.249	Positive charged surface: 316.426	Negative charged surface: 238.823	Volume: 296.25
Hydrophobic surface: 510.544	Hydrophilic surface: 44.705

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.