MMsINC Database Search


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

MMsINC code: MMs02641721

Type: Neutral
Formula: C₁₇H₁₈ClN₃S

SMILES:

Clc1cc(NC(=S)N2CCN(C2)Cc2ccccc2)ccc1

InChI:

InChI=1/C17H18ClN3S/c18-15-7-4-8-16(11-15)19-17(22)21-10-9-20(13-21)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9204 kcal/mol

Physical Properties
Molecular Weight: 331.871 g/mol	logS: -5.0302	SlogP: 4.0785	Reactive groups: 0

Topological Properties
Globularity: 0.0469172	Sterimol/B1: 2.40386	Sterimol/B2: 3.19171	Sterimol/B3: 3.64646
Sterimol/B4: 7.0088	Sterimol/L: 17.3274

Surface and Volume Properties
Accessible surface: 581.829	Positive charged surface: 320.042	Negative charged surface: 261.788	Volume: 313.875
Hydrophobic surface: 507.856	Hydrophilic surface: 73.973

Pharmacophoric Properties
Hydrogen bond donors: 1	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.