MMsINC Database Search


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MMsINC code: MMs03781038

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(cccc1)C2=O)c1ccc(cc1)C

InChI:

InChI=1/C17H15NOS/c1-12-6-8-13(9-7-12)17-15-5-3-2-4-14(15)16(19)18(17)10-11-20-17/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)=77.155 kcal/mol

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

Topological Properties
Globularity: 0.226724	Sterimol/B1: 3.64774	Sterimol/B2: 3.68064	Sterimol/B3: 4.71824
Sterimol/B4: 6.46135	Sterimol/L: 12.754

Surface and Volume Properties
Accessible surface: 491.95	Positive charged surface: 284.439	Negative charged surface: 207.511	Volume: 270.375
Hydrophobic surface: 422.234	Hydrophilic surface: 69.716

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.