MMsINC Database Search


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MMsINC code: MMs02701746

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S=C(N1CCCCC1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C18H21NOS/c1-2-20-17-11-10-16(14-8-4-5-9-15(14)17)18(21)19-12-6-3-7-13-19/h4-5,8-11H,2-3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6067 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.90654	SlogP: 4.3999	Reactive groups: 0

Topological Properties
Globularity: 0.0893755	Sterimol/B1: 2.50086	Sterimol/B2: 3.55979	Sterimol/B3: 5.40453
Sterimol/B4: 7.96879	Sterimol/L: 15.061

Surface and Volume Properties
Accessible surface: 548.547	Positive charged surface: 352.551	Negative charged surface: 188.549	Volume: 303.75
Hydrophobic surface: 469.493	Hydrophilic surface: 79.054

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.