MMsINC Database Search


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MMsINC code: MMs02887970

Type: Neutral
Formula: C₁₄H₁₄N₂OS₂

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(C2CCCC2)C1=S

InChI:

InChI=1/C14H14N2OS2/c17-13-12(9-10-5-3-4-8-15-10)19-14(18)16(13)11-6-1-2-7-11/h3-5,8-9,11H,1-2,6-7H2/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0002 kcal/mol

Physical Properties
Molecular Weight: 290.411 g/mol	logS: -4.08865	SlogP: 3.2254	Reactive groups: 0

Topological Properties
Globularity: 0.0488934	Sterimol/B1: 2.92744	Sterimol/B2: 3.39957	Sterimol/B3: 3.49564
Sterimol/B4: 7.10303	Sterimol/L: 14.9615

Surface and Volume Properties
Accessible surface: 492.58	Positive charged surface: 280.54	Negative charged surface: 212.039	Volume: 265.25
Hydrophobic surface: 371.056	Hydrophilic surface: 121.524

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.