MMsINC Database Search


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MMsINC code: MMs00904055

Type: Neutral
Formula: C₁₆H₁₇NOS

SMILES:

S=C/1OC(=C\C\1=C/N1CCCCC1)c1ccccc1

InChI:

InChI=1/C16H17NOS/c19-16-14(12-17-9-5-2-6-10-17)11-15(18-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.992 kcal/mol

Physical Properties
Molecular Weight: 271.384 g/mol	logS: -4.99451	SlogP: 3.7549	Reactive groups: 0

Topological Properties
Globularity: 0.0456838	Sterimol/B1: 3.09112	Sterimol/B2: 3.25421	Sterimol/B3: 3.46073
Sterimol/B4: 7.97007	Sterimol/L: 14.9874

Surface and Volume Properties
Accessible surface: 514.135	Positive charged surface: 301.832	Negative charged surface: 212.303	Volume: 270.125
Hydrophobic surface: 412.368	Hydrophilic surface: 101.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.