MMsINC Database Search


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MMsINC code: MMs02137789

Type: Neutral
Formula: C₁₄H₁₀N₂S

SMILES:

s1c(ccc1-c1ncccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5839 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.25031	SlogP: 3.8721	Reactive groups: 0

Topological Properties
Globularity: 1.94978e-07	Sterimol/B1: 2.17653	Sterimol/B2: 2.19347	Sterimol/B3: 2.49331
Sterimol/B4: 5.44887	Sterimol/L: 15.8947

Surface and Volume Properties
Accessible surface: 454.422	Positive charged surface: 258.787	Negative charged surface: 195.635	Volume: 230.5
Hydrophobic surface: 425.265	Hydrophilic surface: 29.157

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.