MMsINC Database Search


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

MMsINC code: MMs01257044

Type: Neutral
Formula: C₁₆H₁₅ClN₂S

SMILES:

Clc1cc(NC(=S)N(CC=C)c2ccccc2)ccc1

InChI:

InChI=1/C16H15ClN2S/c1-2-11-19(15-9-4-3-5-10-15)16(20)18-14-8-6-7-13(17)12-14/h2-10,12H,1,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.657 kcal/mol

Physical Properties
Molecular Weight: 302.829 g/mol	logS: -5.83016	SlogP: 4.7294	Reactive groups: 0

Topological Properties
Globularity: 0.106571	Sterimol/B1: 2.22068	Sterimol/B2: 3.76619	Sterimol/B3: 3.86085
Sterimol/B4: 8.26912	Sterimol/L: 15.1547

Surface and Volume Properties
Accessible surface: 530.917	Positive charged surface: 252.808	Negative charged surface: 278.109	Volume: 285.875
Hydrophobic surface: 436.277	Hydrophilic surface: 94.64

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.