MMsINC Database Search


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MMsINC code: MMs02165011

Type: Neutral
Formula: C₂₂H₂₁N₃S

SMILES:

s1c2c(ncnc2Nc2ccccc2)cc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H21N3S/c1-22(2,3)16-11-9-15(10-12-16)19-13-18-20(26-19)21(24-14-23-18)25-17-7-5-4-6-8-17/h4-14H,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7806 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -8.10331	SlogP: 6.3994	Reactive groups: 0

Topological Properties
Globularity: 0.0203085	Sterimol/B1: 2.42734	Sterimol/B2: 2.9717	Sterimol/B3: 4.80344
Sterimol/B4: 6.50256	Sterimol/L: 20.2101

Surface and Volume Properties
Accessible surface: 632.946	Positive charged surface: 375.044	Negative charged surface: 257.902	Volume: 356.25
Hydrophobic surface: 505.286	Hydrophilic surface: 127.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.