MMsINC Database Search


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MMsINC code: MMs00072771

Type: Neutral
Formula: C₁₁H₈N₄S₂

SMILES:

s1cccc1-c1nc(sc1)Nc1ncccn1

InChI:

InChI=1/C11H8N4S2/c1-3-9(16-6-1)8-7-17-11(14-8)15-10-12-4-2-5-13-10/h1-7H,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0267 kcal/mol

Physical Properties
Molecular Weight: 260.345 g/mol	logS: -3.9989	SlogP: 3.4052	Reactive groups: 0

Topological Properties
Globularity: 1.79533e-07	Sterimol/B1: 2.18472	Sterimol/B2: 2.18625	Sterimol/B3: 2.46
Sterimol/B4: 5.04242	Sterimol/L: 16.0339

Surface and Volume Properties
Accessible surface: 450.23	Positive charged surface: 253.117	Negative charged surface: 197.113	Volume: 226.75
Hydrophobic surface: 368.849	Hydrophilic surface: 81.381

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.