MMsINC Database Search


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MMsINC code: MMs01081856

Type: Neutral
Formula: C₁₄H₁₀N₂OS₂

SMILES:

S1\C(=C\c2n(ccc2)-c2ccccc2)\C(=O)NC1=S

InChI:

InChI=1/C14H10N2OS2/c17-13-12(19-14(18)15-13)9-11-7-4-8-16(11)10-5-2-1-3-6-10/h1-9H,(H,15,17,18)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5726 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -4.65795	SlogP: 2.9661	Reactive groups: 0

Topological Properties
Globularity: 0.286865	Sterimol/B1: 2.09792	Sterimol/B2: 3.52305	Sterimol/B3: 3.85235
Sterimol/B4: 8.09055	Sterimol/L: 12.7216

Surface and Volume Properties
Accessible surface: 465.277	Positive charged surface: 210.796	Negative charged surface: 254.481	Volume: 253.125
Hydrophobic surface: 285.602	Hydrophilic surface: 179.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.