MMsINC Database Search


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MMsINC code: MMs02002105

Type: Neutral
Formula: C₂₂H₂₇N₃OS

SMILES:

S=C(N(Cc1ccccc1OC)CCc1c2cc(ccc2[nH]c1C)C)NC

InChI:

InChI=1/C22H27N3OS/c1-15-9-10-20-19(13-15)18(16(2)24-20)11-12-25(22(27)23-3)14-17-7-5-6-8-21(17)26-4/h5-10,13,24H,11-12,14H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4176 kcal/mol

Physical Properties
Molecular Weight: 381.544 g/mol	logS: -5.67678	SlogP: 4.60871	Reactive groups: 0

Topological Properties
Globularity: 0.111175	Sterimol/B1: 2.53065	Sterimol/B2: 2.62132	Sterimol/B3: 5.01064
Sterimol/B4: 9.3422	Sterimol/L: 15.1119

Surface and Volume Properties
Accessible surface: 636.462	Positive charged surface: 424.555	Negative charged surface: 207.984	Volume: 386.375
Hydrophobic surface: 554.269	Hydrophilic surface: 82.193

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.