MMsINC Database Search


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MMsINC code: MMs03781343

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(c(ccc1)C)C2=O)c1ccccc1

InChI:

InChI=1/C17H15NOS/c1-12-6-5-9-14-15(12)16(19)18-10-11-20-17(14,18)13-7-3-2-4-8-13/h2-9H,10-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5991 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.98592	SlogP: 3.71022	Reactive groups: 0

Topological Properties
Globularity: 0.281353	Sterimol/B1: 3.30441	Sterimol/B2: 4.66462	Sterimol/B3: 4.82259
Sterimol/B4: 5.63511	Sterimol/L: 12.0475

Surface and Volume Properties
Accessible surface: 479.66	Positive charged surface: 284.949	Negative charged surface: 194.711	Volume: 269.25
Hydrophobic surface: 418.824	Hydrophilic surface: 60.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.