MMsINC Database Search


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MMsINC code: MMs01604965

Type: Neutral
Formula: C₁₉H₂₅N₃OS

SMILES:

S(C(C(=O)N1CCC(CC1)C)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H25N3OS/c1-14-9-11-22(12-10-14)18(23)15(2)24-19-20-13-17(21(19)3)16-7-5-4-6-8-16/h4-8,13-15H,9-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3364 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -5.56459	SlogP: 4.1854	Reactive groups: 0

Topological Properties
Globularity: 0.0497712	Sterimol/B1: 2.45673	Sterimol/B2: 2.86211	Sterimol/B3: 5.40005
Sterimol/B4: 5.97632	Sterimol/L: 19.3935

Surface and Volume Properties
Accessible surface: 612.226	Positive charged surface: 421.072	Negative charged surface: 191.153	Volume: 343
Hydrophobic surface: 502.884	Hydrophilic surface: 109.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.