MMsINC Database Search


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MMsINC code: MMs00141170

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₂S

SMILES:

Clc1ccccc1-c1oc(SCC(=O)Nc2ncccc2)nn1

InChI:

InChI=1/C15H11ClN4O2S/c16-11-6-2-1-5-10(11)14-19-20-15(22-14)23-9-13(21)18-12-7-3-4-8-17-12/h1-8H,9H2,(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5118 kcal/mol

Physical Properties
Molecular Weight: 346.798 g/mol	logS: -6.75889	SlogP: 3.5158	Reactive groups: 0

Topological Properties
Globularity: 0.00177185	Sterimol/B1: 2.24978	Sterimol/B2: 2.50004	Sterimol/B3: 2.71038
Sterimol/B4: 6.14895	Sterimol/L: 20.3857

Surface and Volume Properties
Accessible surface: 579.205	Positive charged surface: 297.739	Negative charged surface: 281.466	Volume: 292.125
Hydrophobic surface: 424.391	Hydrophilic surface: 154.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.