MMsINC Database Search


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MMsINC code: MMs00048120

Type: Neutral
Formula: C₁₁H₈ClN₃S₂

SMILES:

Clc1nc(Sc2ncccc2)cc(c1)C(=S)N

InChI:

InChI=1/C11H8ClN3S2/c12-8-5-7(11(13)16)6-10(15-8)17-9-3-1-2-4-14-9/h1-6H,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2057 kcal/mol

Physical Properties
Molecular Weight: 281.791 g/mol	logS: -4.68744	SlogP: 2.9154	Reactive groups: 0

Topological Properties
Globularity: 0.0076237	Sterimol/B1: 2.29838	Sterimol/B2: 3.37406	Sterimol/B3: 3.83221
Sterimol/B4: 5.83477	Sterimol/L: 14.5501

Surface and Volume Properties
Accessible surface: 463.276	Positive charged surface: 204.38	Negative charged surface: 258.895	Volume: 236.75
Hydrophobic surface: 268.997	Hydrophilic surface: 194.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.