MMsINC Database Search


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MMsINC code: MMs02034919

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC1CCS(=O)(=O)C1

InChI:

InChI=1/C17H24N2O5S2/c20-17(18-15-9-12-25(21,22)13-15)14-5-7-16(8-6-14)26(23,24)19-10-3-1-2-4-11-19/h5-8,15H,1-4,9-13H2,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1603 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -2.86227	SlogP: 1.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0516767	Sterimol/B1: 2.43866	Sterimol/B2: 3.83176	Sterimol/B3: 4.50475
Sterimol/B4: 6.47094	Sterimol/L: 18.7998

Surface and Volume Properties
Accessible surface: 616.128	Positive charged surface: 360.236	Negative charged surface: 255.891	Volume: 346.25
Hydrophobic surface: 459.452	Hydrophilic surface: 156.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.