MMsINC Database Search


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MMsINC code: MMs00855258

Type: Tautomer
Formula: C₂₀H₁₆N₂S

SMILES:

s1cccc1-c1nc([nH]c1-c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C20H16N2S/c1-14-7-5-10-16(13-14)20-21-18(15-8-3-2-4-9-15)19(22-20)17-11-6-12-23-17/h2-13H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4384 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -7.56159	SlogP: 5.78062	Reactive groups: 0

Topological Properties
Globularity: 0.0304869	Sterimol/B1: 3.19435	Sterimol/B2: 3.28237	Sterimol/B3: 5.09932
Sterimol/B4: 6.54844	Sterimol/L: 15.6385

Surface and Volume Properties
Accessible surface: 570.711	Positive charged surface: 312.641	Negative charged surface: 258.071	Volume: 313.875
Hydrophobic surface: 545.751	Hydrophilic surface: 24.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00855257
CHEMDIV-ZINC00553092