MMsINC Database Search


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MMsINC code: MMs02132773

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO2S/c1-11(18)17-9-7-15-14(8-10-20-15)16(17)12-3-5-13(19-2)6-4-12/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2534 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.2412	SlogP: 3.34617	Reactive groups: 0

Topological Properties
Globularity: 0.236872	Sterimol/B1: 2.35519	Sterimol/B2: 3.05286	Sterimol/B3: 4.90091
Sterimol/B4: 8.33988	Sterimol/L: 13.3837

Surface and Volume Properties
Accessible surface: 502.988	Positive charged surface: 307.937	Negative charged surface: 195.051	Volume: 273.25
Hydrophobic surface: 454.23	Hydrophilic surface: 48.758

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

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Ions/Tautomers related molecules: no related molecules available.