MMsINC Database Search


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MMsINC code: MMs00552736

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C(\C)/c1ccccc1O)cccc2

InChI:

InChI=1/C17H15N3O2S2/c1-11(12-6-2-4-8-14(12)21)19-20-16(22)10-23-17-18-13-7-3-5-9-15(13)24-17/h2-9,21H,10H2,1H3,(H,20,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.663 kcal/mol

Physical Properties
Molecular Weight: 357.458 g/mol	logS: -5.81705	SlogP: 3.6344	Reactive groups: 0

Topological Properties
Globularity: 0.00317625	Sterimol/B1: 2.02108	Sterimol/B2: 2.34402	Sterimol/B3: 2.50275
Sterimol/B4: 6.21683	Sterimol/L: 21.0805

Surface and Volume Properties
Accessible surface: 606.384	Positive charged surface: 320.651	Negative charged surface: 285.733	Volume: 321.5
Hydrophobic surface: 447.295	Hydrophilic surface: 159.089

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.