MMsINC Database Search


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

MMsINC code: MMs03455301

Type: Neutral
Formula: C₁₁H₁₃ClN₂S

SMILES:

Clc1cc(NC(=S)N2CCCC2)ccc1

InChI:

InChI=1/C11H13ClN2S/c12-9-4-3-5-10(8-9)13-11(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9874 kcal/mol

Physical Properties
Molecular Weight: 240.758 g/mol	logS: -4.06245	SlogP: 3.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0522894	Sterimol/B1: 2.71336	Sterimol/B2: 2.91333	Sterimol/B3: 3.8544
Sterimol/B4: 5.42197	Sterimol/L: 13.6537

Surface and Volume Properties
Accessible surface: 446.708	Positive charged surface: 250.161	Negative charged surface: 196.547	Volume: 221.625
Hydrophobic surface: 384.135	Hydrophilic surface: 62.573

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.