MMsINC Database Search


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MMsINC code: MMs02630426

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H15N3O2S/c22-17(20-12-15-4-1-2-10-19-15)13-6-8-14(9-7-13)21-18(23)16-5-3-11-24-16/h1-11H,12H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.73 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -3.97035	SlogP: 3.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0260822	Sterimol/B1: 2.45133	Sterimol/B2: 3.01513	Sterimol/B3: 4.74316
Sterimol/B4: 5.6232	Sterimol/L: 19.7733

Surface and Volume Properties
Accessible surface: 606.959	Positive charged surface: 325.032	Negative charged surface: 281.927	Volume: 309.375
Hydrophobic surface: 502.86	Hydrophilic surface: 104.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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.