MMsINC Database Search


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MMsINC code: MMs00134322

Type: Neutral
Formula: C₁₁H₁₁ClN₄S

SMILES:

Clc1ccccc1CSc1nc(N)cc(n1)N

InChI:

InChI=1/C11H11ClN4S/c12-8-4-2-1-3-7(8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H4,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.17288 kcal/mol

Physical Properties
Molecular Weight: 266.756 g/mol	logS: -4.47735	SlogP: 2.8531	Reactive groups: 0

Topological Properties
Globularity: 0.0724215	Sterimol/B1: 2.42022	Sterimol/B2: 4.10654	Sterimol/B3: 4.65604
Sterimol/B4: 5.94329	Sterimol/L: 14.8193

Surface and Volume Properties
Accessible surface: 476.858	Positive charged surface: 262.634	Negative charged surface: 214.225	Volume: 232.625
Hydrophobic surface: 262.29	Hydrophilic surface: 214.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.