MMsINC Database Search


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MMsINC code: MMs01453979

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H21N3O5S2/c1-19(2)26(22,23)15-9-5-13(6-10-15)17(21)18-14-7-11-16(12-8-14)27(24,25)20(3)4/h5-12H,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5985 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -3.18199	SlogP: 1.4395	Reactive groups: 0

Topological Properties
Globularity: 0.0325083	Sterimol/B1: 1.969	Sterimol/B2: 3.6458	Sterimol/B3: 4.34707
Sterimol/B4: 5.93806	Sterimol/L: 20.0302

Surface and Volume Properties
Accessible surface: 650.489	Positive charged surface: 417.155	Negative charged surface: 233.333	Volume: 356.625
Hydrophobic surface: 501.438	Hydrophilic surface: 149.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.