MMsINC Database Search


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MMsINC code: MMs02668076

Type: Neutral
Formula: C₁₃H₁₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1oc2c(n1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C13H11N3O3S/c14-9-5-7-10(8-6-9)20(17,18)16-13-15-11-3-1-2-4-12(11)19-13/h1-8H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.415 kcal/mol

Physical Properties
Molecular Weight: 289.315 g/mol	logS: -3.99935	SlogP: 2.2108	Reactive groups: 0

Topological Properties
Globularity: 0.101225	Sterimol/B1: 2.73751	Sterimol/B2: 3.69879	Sterimol/B3: 4.70765
Sterimol/B4: 6.26688	Sterimol/L: 13.2454

Surface and Volume Properties
Accessible surface: 484.931	Positive charged surface: 258.249	Negative charged surface: 226.682	Volume: 243.625
Hydrophobic surface: 292.539	Hydrophilic surface: 192.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.