MMsINC Database Search


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MMsINC code: MMs02993953

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(Cc1ccc(OC)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H16N2OS/c1-10-8-11(2)16-14(15-10)18-9-12-4-6-13(17-3)7-5-12/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4023 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -4.35594	SlogP: 3.66074	Reactive groups: 0

Topological Properties
Globularity: 0.0538539	Sterimol/B1: 2.06067	Sterimol/B2: 3.04414	Sterimol/B3: 4.36131
Sterimol/B4: 7.2044	Sterimol/L: 16.9824

Surface and Volume Properties
Accessible surface: 522.962	Positive charged surface: 340.943	Negative charged surface: 182.019	Volume: 259.75
Hydrophobic surface: 450.78	Hydrophilic surface: 72.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.