MMsINC Database Search


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MMsINC code: MMs01731912

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C\c1cc(O)ccc1)cccc2

InChI:

InChI=1/C16H13N3O2S2/c20-12-5-3-4-11(8-12)9-17-19-15(21)10-22-16-18-13-6-1-2-7-14(13)23-16/h1-9,20H,10H2,(H,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0571 kcal/mol

Physical Properties
Molecular Weight: 343.431 g/mol	logS: -5.51089	SlogP: 3.2443	Reactive groups: 0

Topological Properties
Globularity: 0.00180688	Sterimol/B1: 2.31347	Sterimol/B2: 2.43595	Sterimol/B3: 3.85288
Sterimol/B4: 4.33334	Sterimol/L: 21.0756

Surface and Volume Properties
Accessible surface: 607.901	Positive charged surface: 320.781	Negative charged surface: 287.12	Volume: 305.625
Hydrophobic surface: 399.268	Hydrophilic surface: 208.633

Pharmacophoric Properties
Hydrogen bond donors: 2	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.