MMsINC Database Search


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MMsINC code: MMs01537805

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

S(Cc1ccccc1)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C15H14N2OS/c1-18-12-7-8-13-14(9-12)17-15(16-13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0077 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -5.246	SlogP: 4.1302	Reactive groups: 0

Topological Properties
Globularity: 0.0378244	Sterimol/B1: 3.50178	Sterimol/B2: 3.61721	Sterimol/B3: 3.61826
Sterimol/B4: 4.36853	Sterimol/L: 18.541

Surface and Volume Properties
Accessible surface: 522.873	Positive charged surface: 323.433	Negative charged surface: 199.44	Volume: 261.375
Hydrophobic surface: 422.206	Hydrophilic surface: 100.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.