MMsINC Database Search


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

MMsINC code: MMs01132491

Type: Neutral
Formula: C₁₅H₁₃ClN₄S

SMILES:

Clc1ccccc1-n1c(nnc1SCC)-c1ccncc1

InChI:

InChI=1/C15H13ClN4S/c1-2-21-15-19-18-14(11-7-9-17-10-8-11)20(15)13-6-4-3-5-12(13)16/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2702 kcal/mol

Physical Properties
Molecular Weight: 316.816 g/mol	logS: -5.81341	SlogP: 4.0947	Reactive groups: 0

Topological Properties
Globularity: 0.0914175	Sterimol/B1: 3.53374	Sterimol/B2: 4.75258	Sterimol/B3: 4.81881
Sterimol/B4: 6.50832	Sterimol/L: 14.5096

Surface and Volume Properties
Accessible surface: 526.758	Positive charged surface: 301.875	Negative charged surface: 224.883	Volume: 285.125
Hydrophobic surface: 425.198	Hydrophilic surface: 101.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.