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MMsINC code: MMs00236736

Type: Tautomer
Formula: C₂₂H₁₈N₄S

SMILES:

S(Cc1ccc(cc1)C#N)c1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H18N4S/c1-14-9-19-20(10-15(14)2)26-22(25-19)18-7-8-21(24-12-18)27-13-17-5-3-16(11-23)4-6-17/h3-10,12H,13H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2928 kcal/mol

Physical Properties
Molecular Weight: 370.48 g/mol	logS: -7.63143	SlogP: 5.67212	Reactive groups: 0

Topological Properties
Globularity: 0.0178325	Sterimol/B1: 2.4059	Sterimol/B2: 3.62624	Sterimol/B3: 3.63337
Sterimol/B4: 6.64314	Sterimol/L: 23.316

Surface and Volume Properties
Accessible surface: 670.439	Positive charged surface: 383.526	Negative charged surface: 286.913	Volume: 361
Hydrophobic surface: 512.923	Hydrophilic surface: 157.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00236735
ASINEX-ZINC01329607