MMsINC Database Search


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MMsINC code: MMs00083991

Type: Neutral
Formula: C₁₄H₁₀N₂S

SMILES:

s1cc(nc1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C14H10N2S/c1-2-4-11(5-3-1)13-10-17-14(16-13)12-6-8-15-9-7-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7347 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -4.07721	SlogP: 3.8721	Reactive groups: 0

Topological Properties
Globularity: 3.96152e-07	Sterimol/B1: 2.18323	Sterimol/B2: 2.18677	Sterimol/B3: 3.39224
Sterimol/B4: 5.62683	Sterimol/L: 14.6753

Surface and Volume Properties
Accessible surface: 451.52	Positive charged surface: 247.879	Negative charged surface: 203.641	Volume: 230.75
Hydrophobic surface: 423.728	Hydrophilic surface: 27.792

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.