MMsINC Database Search


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MMsINC code: MMs02645609

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S₂

SMILES:

S\1c2c(N(CC=C)/C/1=N\C(=O)CSC(=O)C)cccc2

InChI:

InChI=1/C14H14N2O2S2/c1-3-8-16-11-6-4-5-7-12(11)20-14(16)15-13(18)9-19-10(2)17/h3-7H,1,8-9H2,2H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2637 kcal/mol

Physical Properties
Molecular Weight: 306.41 g/mol	logS: -4.47633	SlogP: 2.947	Reactive groups: 0

Topological Properties
Globularity: 0.125358	Sterimol/B1: 2.54921	Sterimol/B2: 4.50618	Sterimol/B3: 5.24513
Sterimol/B4: 5.31117	Sterimol/L: 15.7084

Surface and Volume Properties
Accessible surface: 518.441	Positive charged surface: 257.688	Negative charged surface: 260.753	Volume: 274.75
Hydrophobic surface: 319.117	Hydrophilic surface: 199.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.