MMsINC Database Search


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MMsINC code: MMs01314439

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H21N3O4S/c24-19(14-23-20(25)17-6-2-3-7-18(17)28(23,26)27)21-15-8-10-16(11-9-15)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.937 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.50446	SlogP: 2.4601	Reactive groups: 0

Topological Properties
Globularity: 0.0535196	Sterimol/B1: 2.52499	Sterimol/B2: 2.79843	Sterimol/B3: 5.57347
Sterimol/B4: 6.33877	Sterimol/L: 19.5861

Surface and Volume Properties
Accessible surface: 648.185	Positive charged surface: 392.11	Negative charged surface: 256.074	Volume: 355
Hydrophobic surface: 498.82	Hydrophilic surface: 149.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.