MMsINC Database Search


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MMsINC code: MMs00088962

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C\c1ccc(O)cc1)cccc2

InChI:

InChI=1/C16H13N3O2S2/c20-12-7-5-11(6-8-12)9-17-19-15(21)10-22-16-18-13-3-1-2-4-14(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)=82.251 kcal/mol

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

Topological Properties
Globularity: 0.00181131	Sterimol/B1: 2.33879	Sterimol/B2: 2.41113	Sterimol/B3: 3.47699
Sterimol/B4: 4.37855	Sterimol/L: 21.6408

Surface and Volume Properties
Accessible surface: 604.875	Positive charged surface: 319.255	Negative charged surface: 285.619	Volume: 303.375
Hydrophobic surface: 396.649	Hydrophilic surface: 208.226

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.