MMsINC Database Search


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MMsINC code: MMs00357291

Type: Neutral
Formula: C₁₄H₁₀N₂O₂S₂

SMILES:

s1cccc1C(=O)CSC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H10N2O2S2/c17-11(12-6-3-7-19-12)8-20-14-15-10-5-2-1-4-9(10)13(18)16-14/h1-7H,8H2,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6574 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -5.14521	SlogP: 3.0951	Reactive groups: 0

Topological Properties
Globularity: 0.00330327	Sterimol/B1: 2.37498	Sterimol/B2: 2.37513	Sterimol/B3: 3.32502
Sterimol/B4: 6.24994	Sterimol/L: 15.9643

Surface and Volume Properties
Accessible surface: 508.318	Positive charged surface: 233.528	Negative charged surface: 274.79	Volume: 259.125
Hydrophobic surface: 357.764	Hydrophilic surface: 150.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.