MMsINC Database Search


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MMsINC code: MMs03137346

Type: Neutral
Formula: C₁₄H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N4O2S/c1-10(11-2-4-12(15)5-3-11)17-18-21(19,20)14-8-6-13(16)7-9-14/h2-9,18H,15-16H2,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.778 kcal/mol

Physical Properties
Molecular Weight: 304.374 g/mol	logS: -3.26056	SlogP: 1.5535	Reactive groups: 0

Topological Properties
Globularity: 0.108086	Sterimol/B1: 2.21734	Sterimol/B2: 2.80416	Sterimol/B3: 5.68707
Sterimol/B4: 7.43197	Sterimol/L: 15.0805

Surface and Volume Properties
Accessible surface: 535.445	Positive charged surface: 306.825	Negative charged surface: 228.62	Volume: 273
Hydrophobic surface: 328.004	Hydrophilic surface: 207.441

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.