MMsINC Database Search


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MMsINC code: MMs03781455

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1ccccc1C

InChI:

InChI=1/C17H15NOS/c1-12-6-2-4-8-14(12)17-15-9-5-3-7-13(15)16(19)18(17)10-11-20-17/h2-9H,10-11H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.656 kcal/mol

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

Topological Properties
Globularity: 0.356213	Sterimol/B1: 2.52068	Sterimol/B2: 2.85865	Sterimol/B3: 5.73553
Sterimol/B4: 7.26935	Sterimol/L: 11.9027

Surface and Volume Properties
Accessible surface: 466.391	Positive charged surface: 265.444	Negative charged surface: 200.947	Volume: 266.25
Hydrophobic surface: 398.289	Hydrophilic surface: 68.102

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.