MMsINC Database Search


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MMsINC code: MMs01332732

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2408 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.51389	SlogP: 3.3692	Reactive groups: 0

Topological Properties
Globularity: 0.0125122	Sterimol/B1: 2.36608	Sterimol/B2: 2.80012	Sterimol/B3: 3.35105
Sterimol/B4: 7.19134	Sterimol/L: 17.689

Surface and Volume Properties
Accessible surface: 575.219	Positive charged surface: 371.03	Negative charged surface: 197.937	Volume: 300.875
Hydrophobic surface: 435.257	Hydrophilic surface: 139.962

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.