MMsINC Database Search


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MMsINC code: MMs03262017

Type: Neutral
Formula: C₁₆H₁₅NOS₂

SMILES:

s1c2c(nc1SCC(O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C16H15NOS2/c1-11-6-8-12(9-7-11)14(18)10-19-16-17-13-4-2-3-5-15(13)20-16/h2-9,14,18H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7292 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -5.73241	SlogP: 4.52592	Reactive groups: 0

Topological Properties
Globularity: 0.0467726	Sterimol/B1: 2.56756	Sterimol/B2: 3.58916	Sterimol/B3: 3.60296
Sterimol/B4: 6.33179	Sterimol/L: 17.8115

Surface and Volume Properties
Accessible surface: 542.203	Positive charged surface: 275.695	Negative charged surface: 266.508	Volume: 283.625
Hydrophobic surface: 435.319	Hydrophilic surface: 106.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.