MMsINC Database Search


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MMsINC code: MMs01935090

Type: Neutral
Formula: C₁₀H₁₀N₂OS₂

SMILES:

S1\C(=C/c2n(ccc2)C)\C(=O)N(C)C1=S

InChI:

InChI=1/C10H10N2OS2/c1-11-5-3-4-7(11)6-8-9(13)12(2)10(14)15-8/h3-6H,1-2H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1973 kcal/mol

Physical Properties
Molecular Weight: 238.335 g/mol	logS: -2.7281	SlogP: 2.2153	Reactive groups: 0

Topological Properties
Globularity: 0.0141217	Sterimol/B1: 2.08765	Sterimol/B2: 2.56168	Sterimol/B3: 2.70009
Sterimol/B4: 6.51443	Sterimol/L: 12.9419

Surface and Volume Properties
Accessible surface: 428.634	Positive charged surface: 227.729	Negative charged surface: 200.905	Volume: 212.5
Hydrophobic surface: 264.16	Hydrophilic surface: 164.474

Pharmacophoric Properties
Hydrogen bond donors: 0	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.