MMsINC Database Search


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MMsINC code: MMs01694766

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

S(CCC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H21N3OS/c1-24-12-11-18(23)20-17(13-14-7-3-2-4-8-14)19-21-15-9-5-6-10-16(15)22-19/h2-10,17H,11-13H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7341 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -4.4857	SlogP: 3.81147	Reactive groups: 0

Topological Properties
Globularity: 0.0799728	Sterimol/B1: 2.4383	Sterimol/B2: 3.53584	Sterimol/B3: 4.36159
Sterimol/B4: 8.58137	Sterimol/L: 17.3939

Surface and Volume Properties
Accessible surface: 608.056	Positive charged surface: 372.482	Negative charged surface: 235.574	Volume: 334
Hydrophobic surface: 503.638	Hydrophilic surface: 104.418

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.