MMsINC Database Search


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MMsINC code: MMs00561692

Type: Neutral
Formula: C₁₇H₂₀N₂S₂

SMILES:

S(CCCC)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C17H20N2S2/c1-2-3-13-21-16-11-9-15(10-12-16)19-17(20)18-14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.377 kcal/mol

Physical Properties
Molecular Weight: 316.493 g/mol	logS: -6.53429	SlogP: 5.3877	Reactive groups: 0

Topological Properties
Globularity: 0.0311837	Sterimol/B1: 2.88619	Sterimol/B2: 3.21266	Sterimol/B3: 3.74974
Sterimol/B4: 7.11676	Sterimol/L: 18.7126

Surface and Volume Properties
Accessible surface: 598.938	Positive charged surface: 352.168	Negative charged surface: 246.771	Volume: 314.625
Hydrophobic surface: 457.468	Hydrophilic surface: 141.47

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.