MMsINC Database Search


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MMsINC code: MMs01529424

Type: Neutral
Formula: C₁₄H₁₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1cc2nc(oc2cc1)N

InChI:

InChI=1/C14H13N3O4S/c1-20-12-5-3-2-4-10(12)17-22(18,19)9-6-7-13-11(8-9)16-14(15)21-13/h2-8,17H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7925 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -4.04973	SlogP: 2.2194	Reactive groups: 0

Topological Properties
Globularity: 0.274284	Sterimol/B1: 2.25863	Sterimol/B2: 4.73733	Sterimol/B3: 5.77707
Sterimol/B4: 7.0042	Sterimol/L: 13.2626

Surface and Volume Properties
Accessible surface: 514.432	Positive charged surface: 318.61	Negative charged surface: 195.823	Volume: 267.625
Hydrophobic surface: 303.502	Hydrophilic surface: 210.93

Pharmacophoric Properties
Hydrogen bond donors: 2	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.