MMsINC Database Search


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MMsINC code: MMs02028002

Type: Neutral
Formula: C₉H₉N₃O₂S

SMILES:

S(=O)(=O)(\N=C(/NC#N)\c1ccccc1)C

InChI:

InChI=1/C9H9N3O2S/c1-15(13,14)12-9(11-7-10)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0707 kcal/mol

Physical Properties
Molecular Weight: 223.256 g/mol	logS: -2.2822	SlogP: 0.463484	Reactive groups: 0

Topological Properties
Globularity: 0.0449447	Sterimol/B1: 2.94384	Sterimol/B2: 3.24674	Sterimol/B3: 3.26669
Sterimol/B4: 6.41028	Sterimol/L: 12.586

Surface and Volume Properties
Accessible surface: 410.765	Positive charged surface: 198.757	Negative charged surface: 212.008	Volume: 192.625
Hydrophobic surface: 258.935	Hydrophilic surface: 151.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.