MMsINC Database Search


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MMsINC code: MMs01819094

Type: Neutral
Formula: C₁₂H₁₀N₂S₂

SMILES:

S(\C=C\Sc1ncccc1)c1ncccc1

InChI:

InChI=1/C12H10N2S2/c1-3-7-13-11(5-1)15-9-10-16-12-6-2-4-8-14-12/h1-10H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6054 kcal/mol

Physical Properties
Molecular Weight: 246.358 g/mol	logS: -3.36758	SlogP: 3.8322	Reactive groups: 0

Topological Properties
Globularity: 8.87545e-08	Sterimol/B1: 2.18433	Sterimol/B2: 2.18598	Sterimol/B3: 3.2265
Sterimol/B4: 4.68222	Sterimol/L: 16.4597

Surface and Volume Properties
Accessible surface: 476.846	Positive charged surface: 256.555	Negative charged surface: 220.291	Volume: 232.125
Hydrophobic surface: 383.715	Hydrophilic surface: 93.131

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.