MMsINC Database Search


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MMsINC code: MMs03821126

Type: Neutral
Formula: C₁₈H₂₅N₃O₅S

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)N1N(CCC1)C(=O)CNC(=O)CC(C)C

InChI:

InChI=1/C18H25N3O5S/c1-13(2)11-16(22)19-12-17(23)20-9-6-10-21(20)18(24)14-7-4-5-8-15(14)27(3,25)26/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.398 kcal/mol

Physical Properties
Molecular Weight: 395.48 g/mol	logS: -3.50696	SlogP: 0.8419	Reactive groups: 0

Topological Properties
Globularity: 0.118807	Sterimol/B1: 4.31354	Sterimol/B2: 4.45693	Sterimol/B3: 5.06187
Sterimol/B4: 7.2919	Sterimol/L: 15.5772

Surface and Volume Properties
Accessible surface: 628.611	Positive charged surface: 408.483	Negative charged surface: 220.127	Volume: 354.375
Hydrophobic surface: 469.013	Hydrophilic surface: 159.598

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.