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MMsINC code: MMs03241564

Type: Neutral
Formula: C₁₇H₂₄N₂OS

SMILES:

S=C(N(C)C1CCC(CC1O)C=C)Nc1ccccc1C

InChI:

InChI=1/C17H24N2OS/c1-4-13-9-10-15(16(20)11-13)19(3)17(21)18-14-8-6-5-7-12(14)2/h4-8,13,15-16,20H,1,9-11H2,2-3H3,(H,18,21)/t13-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.04 kcal/mol

Physical Properties
Molecular Weight: 304.458 g/mol	logS: -4.36747	SlogP: 3.33922	Reactive groups: 0

Topological Properties
Globularity: 0.0614806	Sterimol/B1: 1.969	Sterimol/B2: 3.19638	Sterimol/B3: 4.08862
Sterimol/B4: 6.80026	Sterimol/L: 17.3987

Surface and Volume Properties
Accessible surface: 558.902	Positive charged surface: 367.831	Negative charged surface: 191.072	Volume: 310.25
Hydrophobic surface: 436.465	Hydrophilic surface: 122.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.