MMsINC Database Search


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MMsINC code: MMs00619333

Type: Neutral
Formula: C₁₈H₂₁N₃OS

SMILES:

S=C(Nc1nccc(c1)C)NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.658 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -6.36498	SlogP: 3.81432	Reactive groups: 0

Topological Properties
Globularity: 0.0180311	Sterimol/B1: 2.38199	Sterimol/B2: 3.54463	Sterimol/B3: 3.70058
Sterimol/B4: 6.18568	Sterimol/L: 19.153

Surface and Volume Properties
Accessible surface: 589.307	Positive charged surface: 366.559	Negative charged surface: 222.748	Volume: 324.25
Hydrophobic surface: 418.634	Hydrophilic surface: 170.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.