MMsINC Database Search


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MMsINC code: MMs02140845

Type: Neutral
Formula: C₁₆H₁₆N₂S₂

SMILES:

s1c(ccc1-c1scc(n1)C(C)(C)C)-c1ncccc1

InChI:

InChI=1/C16H16N2S2/c1-16(2,3)14-10-19-15(18-14)13-8-7-12(20-13)11-6-4-5-9-17-11/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.225 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -4.58726	SlogP: 5.2311	Reactive groups: 0

Topological Properties
Globularity: 0.028417	Sterimol/B1: 2.21165	Sterimol/B2: 3.80392	Sterimol/B3: 4.89171
Sterimol/B4: 5.62866	Sterimol/L: 16.7203

Surface and Volume Properties
Accessible surface: 538.037	Positive charged surface: 300.468	Negative charged surface: 237.569	Volume: 289.5
Hydrophobic surface: 459.471	Hydrophilic surface: 78.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.