MMsINC Database Search


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MMsINC code: MMs00258029

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CCCOc1ccccc1

InChI:

InChI=1/C17H18N2OS/c1-2-7-14(8-3-1)20-11-6-12-21-13-17-18-15-9-4-5-10-16(15)19-17/h1-5,7-10H,6,11-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8521 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -4.64833	SlogP: 4.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0282729	Sterimol/B1: 3.46557	Sterimol/B2: 3.89974	Sterimol/B3: 3.97522
Sterimol/B4: 4.26664	Sterimol/L: 20.7617

Surface and Volume Properties
Accessible surface: 597.56	Positive charged surface: 360.541	Negative charged surface: 237.019	Volume: 294.875
Hydrophobic surface: 506.723	Hydrophilic surface: 90.837

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.