MMsINC Database Search


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MMsINC code: MMs00455351

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

S(CCC(NC(=O)CCc1ccccc1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C20H23N3OS/c1-25-14-13-18(20-22-16-9-5-6-10-17(16)23-20)21-19(24)12-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5131 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -4.68747	SlogP: 4.20157	Reactive groups: 0

Topological Properties
Globularity: 0.0408009	Sterimol/B1: 2.45015	Sterimol/B2: 3.13957	Sterimol/B3: 3.73874
Sterimol/B4: 10.6825	Sterimol/L: 18.4552

Surface and Volume Properties
Accessible surface: 663.762	Positive charged surface: 391.535	Negative charged surface: 272.227	Volume: 351.875
Hydrophobic surface: 563.395	Hydrophilic surface: 100.367

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.