MMsINC Database Search


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

MMsINC code: MMs01297807

Type: Neutral
Formula: C₁₅H₁₇ClN₂OS

SMILES:

Clc1sc(cc1)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C15H17ClN2OS/c1-3-18(4-2)12-7-5-11(6-8-12)17-15(19)13-9-10-14(16)20-13/h5-10H,3-4H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9047 kcal/mol

Physical Properties
Molecular Weight: 308.833 g/mol	logS: -4.78892	SlogP: 4.5	Reactive groups: 0

Topological Properties
Globularity: 0.027597	Sterimol/B1: 2.27263	Sterimol/B2: 2.41024	Sterimol/B3: 3.42198
Sterimol/B4: 6.52286	Sterimol/L: 17.1224

Surface and Volume Properties
Accessible surface: 546.777	Positive charged surface: 281.062	Negative charged surface: 265.715	Volume: 288.75
Hydrophobic surface: 449.665	Hydrophilic surface: 97.112

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.