MMsINC Database Search


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MMsINC code: MMs00218222

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(C(C(=O)NCc1ccccc1)C)c1nc2c(cc1C)cc(cc2)C

InChI:

InChI=1/C21H22N2OS/c1-14-9-10-19-18(11-14)12-15(2)21(23-19)25-16(3)20(24)22-13-17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2607 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -6.20815	SlogP: 4.91504	Reactive groups: 0

Topological Properties
Globularity: 0.0493269	Sterimol/B1: 2.48806	Sterimol/B2: 3.99621	Sterimol/B3: 4.27566
Sterimol/B4: 8.43857	Sterimol/L: 18.261

Surface and Volume Properties
Accessible surface: 647.476	Positive charged surface: 378.137	Negative charged surface: 264.029	Volume: 351.5
Hydrophobic surface: 551.583	Hydrophilic surface: 95.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.