MMsINC Database Search


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MMsINC code: MMs00285815

Type: Tautomer
Formula: C₂₂H₁₈N₂S

SMILES:

S(C(c1ccccc1)c1ccccc1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C22H18N2S/c1-4-10-17(11-5-1)20-16-23-22(24-20)25-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,21H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.353 kcal/mol

Physical Properties
Molecular Weight: 342.466 g/mol	logS: -7.54322	SlogP: 6.0539	Reactive groups: 0

Topological Properties
Globularity: 0.150703	Sterimol/B1: 3.51693	Sterimol/B2: 3.99604	Sterimol/B3: 6.1518
Sterimol/B4: 6.16351	Sterimol/L: 16.9432

Surface and Volume Properties
Accessible surface: 588.567	Positive charged surface: 318.802	Negative charged surface: 269.765	Volume: 342.625
Hydrophobic surface: 499.861	Hydrophilic surface: 88.706

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:

MMs00285814
ASINEX-ZINC03094678