MMsINC Database Search


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MMsINC code: MMs01342984

Type: Neutral
Formula: C₁₆H₁₈N₂S₂

SMILES:

S(C)c1ccccc1NC(=S)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C16H18N2S2/c1-11-8-12(2)10-13(9-11)17-16(19)18-14-6-4-5-7-15(14)20-3/h4-10H,1-3H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.903 kcal/mol

Physical Properties
Molecular Weight: 302.466 g/mol	logS: -6.43793	SlogP: 4.83424	Reactive groups: 0

Topological Properties
Globularity: 0.114728	Sterimol/B1: 2.19009	Sterimol/B2: 3.3396	Sterimol/B3: 6.01568
Sterimol/B4: 6.48271	Sterimol/L: 15.6639

Surface and Volume Properties
Accessible surface: 558.463	Positive charged surface: 314.002	Negative charged surface: 244.461	Volume: 293.375
Hydrophobic surface: 449.073	Hydrophilic surface: 109.39

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

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Ions/Tautomers related molecules: no related molecules available.