MMsINC Database Search


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MMsINC code: MMs03452798

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

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

InChI:

InChI=1/C18H19N3OS/c1-3-12-21-17(20-16-6-4-5-11-19-16)23-13-18(21,22)15-9-7-14(2)8-10-15/h3-11,22H,1,12-13H2,2H3/b20-17+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.02 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.41702	SlogP: 3.76912	Reactive groups: 0

Topological Properties
Globularity: 0.197729	Sterimol/B1: 2.82706	Sterimol/B2: 4.44766	Sterimol/B3: 5.1775
Sterimol/B4: 7.36425	Sterimol/L: 13.8104

Surface and Volume Properties
Accessible surface: 539.415	Positive charged surface: 321.383	Negative charged surface: 218.032	Volume: 311.625
Hydrophobic surface: 405.439	Hydrophilic surface: 133.976

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.