MMsINC Database Search


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MMsINC code: MMs00627884

Type: Neutral
Formula: C₁₆H₁₉NOS₂

SMILES:

s1cccc1SC(CC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C16H19NOS2/c1-3-14(20-15-10-7-11-19-15)16(18)17-12(2)13-8-5-4-6-9-13/h4-12,14H,3H2,1-2H3,(H,17,18)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9746 kcal/mol

Physical Properties
Molecular Weight: 305.466 g/mol	logS: -5.16795	SlogP: 4.5917	Reactive groups: 0

Topological Properties
Globularity: 0.103896	Sterimol/B1: 2.51426	Sterimol/B2: 3.76291	Sterimol/B3: 3.98784
Sterimol/B4: 9.00358	Sterimol/L: 15.0702

Surface and Volume Properties
Accessible surface: 549.399	Positive charged surface: 300.725	Negative charged surface: 248.674	Volume: 298.5
Hydrophobic surface: 462.926	Hydrophilic surface: 86.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.