MMsINC Database Search


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MMsINC code: MMs00249387

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)n2c3cc(C)c(cc3nc2)C)cc1

InChI:

InChI=1/C20H23N3O4S2/c1-15-12-19-20(13-16(15)2)23(14-21-19)29(26,27)18-8-6-17(7-9-18)28(24,25)22-10-4-3-5-11-22/h6-9,12-14H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3771 kcal/mol

Physical Properties
Molecular Weight: 433.553 g/mol	logS: -5.36109	SlogP: 3.06474	Reactive groups: 0

Topological Properties
Globularity: 0.0569868	Sterimol/B1: 2.79778	Sterimol/B2: 3.30544	Sterimol/B3: 5.61702
Sterimol/B4: 7.79965	Sterimol/L: 18.2023

Surface and Volume Properties
Accessible surface: 652.879	Positive charged surface: 380.26	Negative charged surface: 272.619	Volume: 379
Hydrophobic surface: 512.763	Hydrophilic surface: 140.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.