MMsINC Database Search


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MMsINC code: MMs00618923

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

S=C(N1CCOCC1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C16H17NO2S/c1-18-15-7-6-14(12-4-2-3-5-13(12)15)16(20)17-8-10-19-11-9-17/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.059 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -5.11666	SlogP: 2.8561	Reactive groups: 0

Topological Properties
Globularity: 0.11047	Sterimol/B1: 2.07102	Sterimol/B2: 4.06557	Sterimol/B3: 5.10307
Sterimol/B4: 8.28579	Sterimol/L: 13.8983

Surface and Volume Properties
Accessible surface: 505.923	Positive charged surface: 342.125	Negative charged surface: 156.021	Volume: 276
Hydrophobic surface: 434.205	Hydrophilic surface: 71.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.