MMsINC Database Search


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MMsINC code: MMs03448173

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

S\1CC(O)(N(CC)/C/1=N/c1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C18H21N3OS/c1-3-14-8-10-15(11-9-14)18(22)13-23-17(21(18)4-2)20-16-7-5-6-12-19-16/h5-12,22H,3-4,13H2,1-2H3/b20-17+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.422 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -4.76322	SlogP: 3.85697	Reactive groups: 0

Topological Properties
Globularity: 0.157948	Sterimol/B1: 2.68012	Sterimol/B2: 3.19763	Sterimol/B3: 5.0421
Sterimol/B4: 8.05417	Sterimol/L: 13.6711

Surface and Volume Properties
Accessible surface: 543.397	Positive charged surface: 331.386	Negative charged surface: 212.011	Volume: 315.375
Hydrophobic surface: 400.503	Hydrophilic surface: 142.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.