MMsINC Database Search


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MMsINC code: MMs02662448

Type: Neutral
Formula: C₁₈H₁₇NS

SMILES:

S(C)c1ccc(cc1)CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H17NS/c1-20-16-11-9-14(10-12-16)13-19-18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4047 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -5.84852	SlogP: 5.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0590551	Sterimol/B1: 2.48669	Sterimol/B2: 4.11962	Sterimol/B3: 5.03417
Sterimol/B4: 5.83167	Sterimol/L: 16.7191

Surface and Volume Properties
Accessible surface: 535.273	Positive charged surface: 280.76	Negative charged surface: 244.137	Volume: 286.5
Hydrophobic surface: 482.592	Hydrophilic surface: 52.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.