MMsINC Database Search


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MMsINC code: MMs00261329

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S(CCOc1ccc(cc1)CC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H18N2OS/c1-2-13-7-9-14(10-8-13)20-11-12-21-17-18-15-5-3-4-6-16(15)19-17/h3-10H,2,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9556 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -6.26158	SlogP: 4.29637	Reactive groups: 0

Topological Properties
Globularity: 0.0114611	Sterimol/B1: 2.01502	Sterimol/B2: 3.57432	Sterimol/B3: 3.88268
Sterimol/B4: 4.18539	Sterimol/L: 20.533

Surface and Volume Properties
Accessible surface: 589.017	Positive charged surface: 356.539	Negative charged surface: 232.478	Volume: 294.75
Hydrophobic surface: 471.362	Hydrophilic surface: 117.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.