MMsINC Database Search


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MMsINC code: MMs03204397

Type: Neutral
Formula: C₁₁H₁₀N₄O₃S

SMILES:

S(O)(=O)(=O)Nc1nc2c3c(nccc3)ccc2n1C

InChI:

InChI=1/C11H10N4O3S/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-19(16,17)18/h2-6H,1H3,(H,13,14)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.234653 kcal/mol

Physical Properties
Molecular Weight: 278.292 g/mol	logS: -2.63623	SlogP: 1.1297	Reactive groups: 0

Topological Properties
Globularity: 0.0304727	Sterimol/B1: 2.30477	Sterimol/B2: 2.76114	Sterimol/B3: 3.07915
Sterimol/B4: 7.07865	Sterimol/L: 13.7364

Surface and Volume Properties
Accessible surface: 457.853	Positive charged surface: 270.452	Negative charged surface: 181.837	Volume: 223.875
Hydrophobic surface: 275.052	Hydrophilic surface: 182.801

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03204398
PUBCHEM-ZINC05116700