MMsINC Database Search


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MMsINC code: MMs00201118

Type: Neutral
Formula: C₁₁H₁₀N₂OS

SMILES:

s1cccc1C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C11H10N2OS/c1-8-4-5-10(12-7-8)13-11(14)9-3-2-6-15-9/h2-7H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4831 kcal/mol

Physical Properties
Molecular Weight: 218.28 g/mol	logS: -2.37513	SlogP: 2.70382	Reactive groups: 0

Topological Properties
Globularity: 0.00502686	Sterimol/B1: 2.10768	Sterimol/B2: 2.49897	Sterimol/B3: 3.1857
Sterimol/B4: 4.4286	Sterimol/L: 14.539

Surface and Volume Properties
Accessible surface: 430.697	Positive charged surface: 229.798	Negative charged surface: 200.9	Volume: 201.875
Hydrophobic surface: 370.194	Hydrophilic surface: 60.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.