MMsINC Database Search


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MMsINC code: MMs01027114

Type: Neutral
Formula: C₂₁H₂₄N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCCC(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H24N2OS/c1-14(2)12-13-22-21(24)19-20(17-6-4-5-7-18(17)23-19)25-16-10-8-15(3)9-11-16/h4-11,14,23H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9893 kcal/mol

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -6.85243	SlogP: 5.40342	Reactive groups: 0

Topological Properties
Globularity: 0.0944576	Sterimol/B1: 2.43029	Sterimol/B2: 2.47714	Sterimol/B3: 5.9817
Sterimol/B4: 11.0852	Sterimol/L: 15.7468

Surface and Volume Properties
Accessible surface: 651.872	Positive charged surface: 392.905	Negative charged surface: 256.108	Volume: 355.25
Hydrophobic surface: 558.083	Hydrophilic surface: 93.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.