MMsINC Database Search


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MMsINC code: MMs00991016

Type: Neutral
Formula: C₁₅H₁₇NOS₂

SMILES:

s1cccc1CSCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H17NOS2/c1-12(13-6-3-2-4-7-13)16-15(17)11-18-10-14-8-5-9-19-14/h2-9,12H,10-11H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6198 kcal/mol

Physical Properties
Molecular Weight: 291.439 g/mol	logS: -4.42467	SlogP: 4.2206	Reactive groups: 0

Topological Properties
Globularity: 0.051686	Sterimol/B1: 2.15072	Sterimol/B2: 2.44961	Sterimol/B3: 4.80989
Sterimol/B4: 5.84948	Sterimol/L: 18.2809

Surface and Volume Properties
Accessible surface: 561.968	Positive charged surface: 300.476	Negative charged surface: 261.493	Volume: 282.125
Hydrophobic surface: 470.373	Hydrophilic surface: 91.595

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