MMsINC Database Search


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MMsINC code: MMs01004689

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C17H17N3O3S/c21-24(22,20-8-10-23-11-9-20)14-6-7-15-16(12-14)19-17(18-15)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6749 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -4.69528	SlogP: 2.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0392408	Sterimol/B1: 2.76965	Sterimol/B2: 3.53618	Sterimol/B3: 4.59362
Sterimol/B4: 5.8946	Sterimol/L: 17.5661

Surface and Volume Properties
Accessible surface: 570.658	Positive charged surface: 349.788	Negative charged surface: 220.87	Volume: 306.625
Hydrophobic surface: 468.537	Hydrophilic surface: 102.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.