MMsINC Database Search


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MMsINC code: MMs02255934

Type: Neutral
Formula: C₁₄H₁₆N₂S₃

SMILES:

S(SSc1cc(C)c(N)cc1)c1cc(C)c(N)cc1

InChI:

InChI=1/C14H16N2S3/c1-9-7-11(3-5-13(9)15)17-19-18-12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7418 kcal/mol

Physical Properties
Molecular Weight: 308.494 g/mol	logS: -6.20044	SlogP: 4.91544	Reactive groups: 1

Topological Properties
Globularity: 0.0533728	Sterimol/B1: 2.49626	Sterimol/B2: 2.56338	Sterimol/B3: 4.79926
Sterimol/B4: 5.35678	Sterimol/L: 16.702

Surface and Volume Properties
Accessible surface: 542.552	Positive charged surface: 288.078	Negative charged surface: 228.113	Volume: 285
Hydrophobic surface: 439.584	Hydrophilic surface: 102.968

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.