MMsINC Database Search


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MMsINC code: MMs00646293

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S=C(Nc1cc(cc(c1)C)C)NC(=O)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C20H19N3O3S/c1-12-9-13(2)11-14(10-12)21-20(27)22-17(24)7-8-23-18(25)15-5-3-4-6-16(15)19(23)26/h3-6,9-11H,7-8H2,1-2H3,(H2,21,22,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.421 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -6.22441	SlogP: 2.80274	Reactive groups: 0

Topological Properties
Globularity: 0.0235095	Sterimol/B1: 2.13371	Sterimol/B2: 3.46614	Sterimol/B3: 3.49927
Sterimol/B4: 7.24169	Sterimol/L: 20.7428

Surface and Volume Properties
Accessible surface: 653.064	Positive charged surface: 374.482	Negative charged surface: 278.582	Volume: 351.375
Hydrophobic surface: 467.528	Hydrophilic surface: 185.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.