MMsINC Database Search


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MMsINC code: MMs01604641

Type: Neutral
Formula: C₂₀H₂₁N₃OS

SMILES:

S(CC(=O)NC(C)C)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H21N3OS/c1-15(2)22-19(24)14-25-20-21-13-18(16-9-5-3-6-10-16)23(20)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.188 kcal/mol

Physical Properties
Molecular Weight: 351.474 g/mol	logS: -6.55228	SlogP: 4.156	Reactive groups: 0

Topological Properties
Globularity: 0.0361044	Sterimol/B1: 2.11933	Sterimol/B2: 4.76093	Sterimol/B3: 5.6306
Sterimol/B4: 5.80891	Sterimol/L: 18.8645

Surface and Volume Properties
Accessible surface: 632.647	Positive charged surface: 397.658	Negative charged surface: 234.989	Volume: 346.5
Hydrophobic surface: 504.296	Hydrophilic surface: 128.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.