MMsINC Database Search


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MMsINC code: MMs02710135

Type: Neutral
Formula: C₁₅H₁₁ClN₄O₂S

SMILES:

Clc1ccc(cc1)-c1oc(SCC(=O)Nc2ncccc2)nn1

InChI:

InChI=1/C15H11ClN4O2S/c16-11-6-4-10(5-7-11)14-19-20-15(22-14)23-9-13(21)18-12-3-1-2-8-17-12/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)=61.1077 kcal/mol

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

Topological Properties
Globularity: 0.00174834	Sterimol/B1: 2.1626	Sterimol/B2: 2.58703	Sterimol/B3: 3.01024
Sterimol/B4: 4.77719	Sterimol/L: 21.5956

Surface and Volume Properties
Accessible surface: 581.476	Positive charged surface: 285.412	Negative charged surface: 296.064	Volume: 294.25
Hydrophobic surface: 419.792	Hydrophilic surface: 161.684

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.