MMsINC Database Search


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MMsINC code: MMs00721160

Type: Neutral
Formula: C₁₈H₁₇NOS

SMILES:

S(CCCOc1c2c(ccc1)cccc2)c1ncccc1

InChI:

InChI=1/C18H17NOS/c1-2-9-16-15(7-1)8-5-10-17(16)20-13-6-14-21-18-11-3-4-12-19-18/h1-5,7-12H,6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.428 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -5.38377	SlogP: 4.796	Reactive groups: 0

Topological Properties
Globularity: 0.00535134	Sterimol/B1: 2.37431	Sterimol/B2: 2.37629	Sterimol/B3: 3.41223
Sterimol/B4: 6.32008	Sterimol/L: 18.8201

Surface and Volume Properties
Accessible surface: 575.474	Positive charged surface: 342.729	Negative charged surface: 221.673	Volume: 294.875
Hydrophobic surface: 530.135	Hydrophilic surface: 45.339

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.