MMsINC Database Search


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MMsINC code: MMs00685719

Type: Neutral
Formula: C₁₁H₁₀N₂OS₂

SMILES:

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

InChI:

InChI=1/C11H10N2OS2/c1-2-13-10(14)9(16-11(13)15)7-8-5-3-4-6-12-8/h3-7H,2H2,1H3/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2979 kcal/mol

Physical Properties
Molecular Weight: 250.346 g/mol	logS: -3.45994	SlogP: 2.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0273507	Sterimol/B1: 2.04104	Sterimol/B2: 3.55503	Sterimol/B3: 3.57512
Sterimol/B4: 5.46276	Sterimol/L: 14.1789

Surface and Volume Properties
Accessible surface: 442.489	Positive charged surface: 233.035	Negative charged surface: 209.454	Volume: 222.125
Hydrophobic surface: 279.807	Hydrophilic surface: 162.682

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.