MMsINC Database Search


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MMsINC code: MMs00014393

Type: Neutral
Formula: C₁₀H₈N₂S₂

SMILES:

S(Sc1ncccc1)c1ncccc1

InChI:

InChI=1/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4982 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: -3.44018	SlogP: 3.276	Reactive groups: 1

Topological Properties
Globularity: 0.0477012	Sterimol/B1: 2.47437	Sterimol/B2: 2.64043	Sterimol/B3: 3.66168
Sterimol/B4: 5.68141	Sterimol/L: 12.4078

Surface and Volume Properties
Accessible surface: 403.73	Positive charged surface: 212.513	Negative charged surface: 191.217	Volume: 198.125
Hydrophobic surface: 375.637	Hydrophilic surface: 28.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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.