MMsINC Database Search


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

MMsINC code: MMs01732324

Type: Tautomer
Formula: C₁₆H₁₆ClN₃S

SMILES:

Clc1cc(N2CN(CNC2=S)Cc2ccccc2)ccc1

InChI:

InChI=1/C16H16ClN3S/c17-14-7-4-8-15(9-14)20-12-19(11-18-16(20)21)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4057 kcal/mol

Physical Properties
Molecular Weight: 317.844 g/mol	logS: -4.7357	SlogP: 3.7181	Reactive groups: 0

Topological Properties
Globularity: 0.0798948	Sterimol/B1: 3.53956	Sterimol/B2: 4.0117	Sterimol/B3: 4.31717
Sterimol/B4: 4.67469	Sterimol/L: 16.4326

Surface and Volume Properties
Accessible surface: 559.413	Positive charged surface: 289.987	Negative charged surface: 269.426	Volume: 297.75
Hydrophobic surface: 451.812	Hydrophilic surface: 107.601

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:

Parent related molecule:

MMs01732323
IBS-ZINC00201678