MMsINC Database Search


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MMsINC code: MMs03781165

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

S1CCN2C1(c1c(cc(cc1)C)C2=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6558 kcal/mol

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

Topological Properties
Globularity: 0.210367	Sterimol/B1: 3.91212	Sterimol/B2: 4.21674	Sterimol/B3: 4.53647
Sterimol/B4: 5.79476	Sterimol/L: 12.3484

Surface and Volume Properties
Accessible surface: 492.626	Positive charged surface: 285.964	Negative charged surface: 206.663	Volume: 270.625
Hydrophobic surface: 423.68	Hydrophilic surface: 68.946

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.