MMsINC Database Search


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MMsINC code: MMs02890473

Type: Neutral
Formula: C₁₇H₁₆N₄OS

SMILES:

S=C(Nc1ccc(OC)cc1)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16N4OS/c1-22-14-8-6-13(7-9-14)20-17(23)21-19-11-12-10-18-16-5-3-2-4-15(12)16/h2-11,18H,1H3,(H2,20,21,23)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.066 kcal/mol

Physical Properties
Molecular Weight: 324.408 g/mol	logS: -4.81068	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.0183577	Sterimol/B1: 2.55457	Sterimol/B2: 3.35491	Sterimol/B3: 4.01792
Sterimol/B4: 7.46551	Sterimol/L: 17.4774

Surface and Volume Properties
Accessible surface: 577.621	Positive charged surface: 335.482	Negative charged surface: 237.053	Volume: 307.25
Hydrophobic surface: 406.881	Hydrophilic surface: 170.74

Pharmacophoric Properties
Hydrogen bond donors: 3	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.