MMsINC Database Search


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MMsINC code: MMs00348449

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(C)c1ccccc1C(=O)NCc1onc(n1)-c1ccccc1

InChI:

InChI=1/C17H15N3O2S/c1-23-14-10-6-5-9-13(14)17(21)18-11-15-19-16(20-22-15)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2717 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -6.11916	SlogP: 3.6549	Reactive groups: 0

Topological Properties
Globularity: 0.0470556	Sterimol/B1: 2.85607	Sterimol/B2: 3.55353	Sterimol/B3: 4.53145
Sterimol/B4: 6.30308	Sterimol/L: 18.4053

Surface and Volume Properties
Accessible surface: 575.604	Positive charged surface: 306.636	Negative charged surface: 268.968	Volume: 302
Hydrophobic surface: 456.873	Hydrophilic surface: 118.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.