MMsINC Database Search


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MMsINC code: MMs00732972

Type: Tautomer
Formula: C₂₀H₁₆N₂S

SMILES:

S(C(c1ccccc1)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C20H16N2S/c1-3-9-15(10-4-1)19(23-16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)22-20/h1-14,19H,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0036 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -6.1936	SlogP: 5.5401	Reactive groups: 0

Topological Properties
Globularity: 0.120891	Sterimol/B1: 2.49639	Sterimol/B2: 3.62252	Sterimol/B3: 3.75464
Sterimol/B4: 7.83263	Sterimol/L: 16.1656

Surface and Volume Properties
Accessible surface: 564.053	Positive charged surface: 302.61	Negative charged surface: 261.443	Volume: 309.75
Hydrophobic surface: 502.897	Hydrophilic surface: 61.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00732971
CHEMBRIDGE-ZINC02879409