MMsINC Database Search


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MMsINC code: MMs02633996

Type: Neutral
Formula: C₉H₉N₃S₂

SMILES:

s1cc(nc1C)-c1nc(SC)ncc1

InChI:

InChI=1/C9H9N3S2/c1-6-11-8(5-14-6)7-3-4-10-9(12-7)13-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7029 kcal/mol

Physical Properties
Molecular Weight: 223.324 g/mol	logS: -3.13678	SlogP: 2.63042	Reactive groups: 0

Topological Properties
Globularity: 0.0111164	Sterimol/B1: 2.37638	Sterimol/B2: 2.5121	Sterimol/B3: 3.92291
Sterimol/B4: 4.6154	Sterimol/L: 14.591

Surface and Volume Properties
Accessible surface: 427.423	Positive charged surface: 236.758	Negative charged surface: 190.665	Volume: 198.75
Hydrophobic surface: 347.306	Hydrophilic surface: 80.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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.