MMsINC Database Search


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MMsINC code: MMs02335216

Type: Neutral
Formula: C₁₆H₂₃NOS

SMILES:

S=C(OCCCN1CCCCC1C)c1ccccc1

InChI:

InChI=1/C16H23NOS/c1-14-8-5-6-11-17(14)12-7-13-18-16(19)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6923 kcal/mol

Physical Properties
Molecular Weight: 277.432 g/mol	logS: -4.20091	SlogP: 3.6432	Reactive groups: 0

Topological Properties
Globularity: 0.0545248	Sterimol/B1: 2.57995	Sterimol/B2: 2.88896	Sterimol/B3: 4.40345
Sterimol/B4: 6.35673	Sterimol/L: 16.9792

Surface and Volume Properties
Accessible surface: 559.361	Positive charged surface: 369.45	Negative charged surface: 189.911	Volume: 291.375
Hydrophobic surface: 475.956	Hydrophilic surface: 83.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02335217
NCID-ZINC01706775