MMsINC Database Search


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MMsINC code: MMs00107358

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S(Cc1cc(cc(c1)C)C)CC(=O)Nc1cccnc1

InChI:

InChI=1/C16H18N2OS/c1-12-6-13(2)8-14(7-12)10-20-11-16(19)18-15-4-3-5-17-9-15/h3-9H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1571 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.03645	SlogP: 3.83674	Reactive groups: 0

Topological Properties
Globularity: 0.069033	Sterimol/B1: 2.27185	Sterimol/B2: 3.82011	Sterimol/B3: 3.8354
Sterimol/B4: 7.26362	Sterimol/L: 17.4197

Surface and Volume Properties
Accessible surface: 561.701	Positive charged surface: 376.479	Negative charged surface: 185.222	Volume: 285.875
Hydrophobic surface: 470.272	Hydrophilic surface: 91.429

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