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MMsINC code: MMs00140957

Type: Neutral
Formula: C₁₂H₁₀ClN₅S₂

SMILES:

Clc1ccc(nc1)Nc1scc(n1)-c1sc(nc1C)N

InChI:

InChI=1/C12H10ClN5S2/c1-6-10(20-11(14)16-6)8-5-19-12(17-8)18-9-3-2-7(13)4-15-9/h2-5H,1H3,(H2,14,16)(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2008 kcal/mol

Physical Properties
Molecular Weight: 323.832 g/mol	logS: -4.1336	SlogP: 3.94922	Reactive groups: 0

Topological Properties
Globularity: 0.00345719	Sterimol/B1: 2.23168	Sterimol/B2: 2.25634	Sterimol/B3: 2.51598
Sterimol/B4: 6.38489	Sterimol/L: 17.9574

Surface and Volume Properties
Accessible surface: 521.295	Positive charged surface: 277.141	Negative charged surface: 244.154	Volume: 265
Hydrophobic surface: 373.348	Hydrophilic surface: 147.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.