MMsINC Database Search


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MMsINC code: MMs01326515

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)NCc1ccccc1OC)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2S/c1-23-16-9-5-2-6-13(16)10-19-17(22)11-24-18-14-7-3-4-8-15(14)20-12-21-18/h2-9,12H,10-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7661 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.45793	SlogP: 3.3133	Reactive groups: 0

Topological Properties
Globularity: 0.0654265	Sterimol/B1: 2.15169	Sterimol/B2: 2.27458	Sterimol/B3: 5.85704
Sterimol/B4: 6.28487	Sterimol/L: 18.9587

Surface and Volume Properties
Accessible surface: 607.889	Positive charged surface: 395.208	Negative charged surface: 207.979	Volume: 318
Hydrophobic surface: 461.474	Hydrophilic surface: 146.415

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.