MMsINC Database Search


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MMsINC code: MMs01439302

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C18H26N2O5S/c1-3-6-14(2)19-17(21)13-25-18(22)15-7-9-16(10-8-15)26(23,24)20-11-4-5-12-20/h7-10,14H,3-6,11-13H2,1-2H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0992 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.77653	SlogP: 1.9327	Reactive groups: 0

Topological Properties
Globularity: 0.0386331	Sterimol/B1: 3.22191	Sterimol/B2: 4.02226	Sterimol/B3: 4.06917
Sterimol/B4: 5.90114	Sterimol/L: 20.4752

Surface and Volume Properties
Accessible surface: 680.752	Positive charged surface: 450.823	Negative charged surface: 229.929	Volume: 359.25
Hydrophobic surface: 499.933	Hydrophilic surface: 180.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.