MMsINC Database Search


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MMsINC code: MMs02579932

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(OCC)cc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H23N3OS/c1-4-27-19-11-9-18(10-12-19)26-22-21-20(13-28-23(21)25-14-24-22)17-7-5-16(6-8-17)15(2)3/h5-15H,4H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.428 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -8.79258	SlogP: 6.624	Reactive groups: 0

Topological Properties
Globularity: 0.0546787	Sterimol/B1: 3.30726	Sterimol/B2: 3.38541	Sterimol/B3: 4.23409
Sterimol/B4: 9.44719	Sterimol/L: 16.406

Surface and Volume Properties
Accessible surface: 662.388	Positive charged surface: 409.799	Negative charged surface: 248.057	Volume: 382.125
Hydrophobic surface: 526.396	Hydrophilic surface: 135.992

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.