MMsINC Database Search


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MMsINC code: MMs00599814

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S₂

SMILES:

S1CCN=C1SCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C13H14N2O2S2/c1-9(16)10-3-2-4-11(7-10)15-12(17)8-19-13-14-5-6-18-13/h2-4,7H,5-6,8H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4819 kcal/mol

Physical Properties
Molecular Weight: 294.399 g/mol	logS: -4.56988	SlogP: 2.6637	Reactive groups: 0

Topological Properties
Globularity: 0.014588	Sterimol/B1: 2.61701	Sterimol/B2: 2.88762	Sterimol/B3: 3.16096
Sterimol/B4: 6.38612	Sterimol/L: 17.0694

Surface and Volume Properties
Accessible surface: 533.383	Positive charged surface: 315.191	Negative charged surface: 218.192	Volume: 263.625
Hydrophobic surface: 350.454	Hydrophilic surface: 182.929

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.