MMsINC Database Search


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MMsINC code: MMs02121403

Type: Neutral
Formula: C₁₂H₁₀N₂S

SMILES:

Sc1nc(ccn1)\C=C\c1ccccc1

InChI:

InChI=1/C12H10N2S/c15-12-13-9-8-11(14-12)7-6-10-4-2-1-3-5-10/h1-9H,(H,13,14,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.109 kcal/mol

Physical Properties
Molecular Weight: 214.292 g/mol	logS: -4.30766	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.00507068	Sterimol/B1: 2.29227	Sterimol/B2: 2.56828	Sterimol/B3: 3.91664
Sterimol/B4: 4.88997	Sterimol/L: 13.7051

Surface and Volume Properties
Accessible surface: 443.313	Positive charged surface: 226.73	Negative charged surface: 216.583	Volume: 210.125
Hydrophobic surface: 350.667	Hydrophilic surface: 92.646

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.