MMsINC Database Search


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MMsINC code: MMs00615861

Type: Neutral
Formula: C₁₇H₁₇NOS

SMILES:

S1CC(Oc2ccc(cc2)\C=N\Cc2ccccc2)C1

InChI:

InChI=1/C17H17NOS/c1-2-4-14(5-3-1)10-18-11-15-6-8-16(9-7-15)19-17-12-20-13-17/h1-9,11,17H,10,12-13H2/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0407 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -4.44476	SlogP: 4.0663	Reactive groups: 0

Topological Properties
Globularity: 0.0703825	Sterimol/B1: 2.90409	Sterimol/B2: 2.90529	Sterimol/B3: 5.00692
Sterimol/B4: 6.30982	Sterimol/L: 16.5328

Surface and Volume Properties
Accessible surface: 560.42	Positive charged surface: 257.967	Negative charged surface: 218.266	Volume: 284
Hydrophobic surface: 446.822	Hydrophilic surface: 113.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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.