MMsINC Database Search


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MMsINC code: MMs01694765

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7079 kcal/mol

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

Topological Properties
Globularity: 0.0431817	Sterimol/B1: 2.48091	Sterimol/B2: 2.56627	Sterimol/B3: 4.05208
Sterimol/B4: 8.59934	Sterimol/L: 17.6273

Surface and Volume Properties
Accessible surface: 599	Positive charged surface: 362.118	Negative charged surface: 236.882	Volume: 332.375
Hydrophobic surface: 504.81	Hydrophilic surface: 94.19

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.