MMsINC Database Search


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MMsINC code: MMs02285040

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S₂

SMILES:

S1SCCC(=O)Nc2c(NC(=O)CC1)cccc2

InChI:

InChI=1/C12H14N2O2S2/c15-11-5-7-17-18-8-6-12(16)14-10-4-2-1-3-9(10)13-11/h1-4H,5-8H2,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0655 kcal/mol

Physical Properties
Molecular Weight: 282.388 g/mol	logS: -3.79742	SlogP: 2.7388	Reactive groups: 1

Topological Properties
Globularity: 0.0656394	Sterimol/B1: 2.86669	Sterimol/B2: 3.03171	Sterimol/B3: 4.41171
Sterimol/B4: 5.78476	Sterimol/L: 12.3712

Surface and Volume Properties
Accessible surface: 445.259	Positive charged surface: 254.119	Negative charged surface: 191.139	Volume: 247.25
Hydrophobic surface: 312.033	Hydrophilic surface: 133.226

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