MMsINC Database Search


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

MMsINC code: MMs02144930

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

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

InChI:

InChI=1/C15H12ClN3S/c16-12-7-4-8-13(9-12)18-15(20)19-14(10-17)11-5-2-1-3-6-11/h1-9,14H,(H2,18,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5187 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -5.52439	SlogP: 3.98678	Reactive groups: 0

Topological Properties
Globularity: 0.0602318	Sterimol/B1: 3.26416	Sterimol/B2: 3.71019	Sterimol/B3: 4.04517
Sterimol/B4: 5.88874	Sterimol/L: 15.9503

Surface and Volume Properties
Accessible surface: 533.051	Positive charged surface: 229.241	Negative charged surface: 303.81	Volume: 275.5
Hydrophobic surface: 393.708	Hydrophilic surface: 139.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.