MMsINC Database Search


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MMsINC code: MMs02814531

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S₂

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C13H14N2O2S2/c1-17-8-4-7-15-12(16)11(19-13(15)18)9-10-5-2-3-6-14-10/h2-3,5-6,9H,4,7-8H2,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1185 kcal/mol

Physical Properties
Molecular Weight: 294.399 g/mol	logS: -3.47714	SlogP: 2.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0313396	Sterimol/B1: 2.449	Sterimol/B2: 3.37005	Sterimol/B3: 4.17728
Sterimol/B4: 6.12154	Sterimol/L: 17.2835

Surface and Volume Properties
Accessible surface: 524.195	Positive charged surface: 325.073	Negative charged surface: 199.122	Volume: 264.5
Hydrophobic surface: 376.299	Hydrophilic surface: 147.896

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.