MMsINC Database Search


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MMsINC code: MMs02592077

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(OC)cc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H19N3OS/c1-13-4-5-15(10-14(13)2)18-11-26-21-19(18)20(22-12-23-21)24-16-6-8-17(25-3)9-7-16/h4-12H,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.108 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -7.90885	SlogP: 5.72734	Reactive groups: 0

Topological Properties
Globularity: 0.0904992	Sterimol/B1: 2.09545	Sterimol/B2: 3.26185	Sterimol/B3: 4.50307
Sterimol/B4: 10.2872	Sterimol/L: 15.1343

Surface and Volume Properties
Accessible surface: 602.151	Positive charged surface: 369.873	Negative charged surface: 228.293	Volume: 347.25
Hydrophobic surface: 525.696	Hydrophilic surface: 76.455

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

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Ions/Tautomers related molecules: no related molecules available.