MMsINC Database Search


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MMsINC code: MMs01053901

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1oncc1)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C19H15N3O4S/c1-13-11-19(26-21-13)14-5-7-17(8-6-14)27(23,24)22-16-4-2-3-15(12-16)18-9-10-20-25-18/h2-12,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5602 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -5.44317	SlogP: 4.10582	Reactive groups: 0

Topological Properties
Globularity: 0.139506	Sterimol/B1: 4.07729	Sterimol/B2: 4.24991	Sterimol/B3: 4.80547
Sterimol/B4: 8.75186	Sterimol/L: 15.2868

Surface and Volume Properties
Accessible surface: 614.623	Positive charged surface: 312.967	Negative charged surface: 301.656	Volume: 331
Hydrophobic surface: 479.549	Hydrophilic surface: 135.074

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.