MMsINC Database Search


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MMsINC code: MMs00484761

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(=O)NCC(OCC)=O)C

InChI:

InChI=1/C17H24N2O5S/c1-3-23-15(20)11-18-16(21)14(9-10-25-2)19-17(22)24-12-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1562 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -3.70943	SlogP: 1.9802	Reactive groups: 1

Topological Properties
Globularity: 0.0276607	Sterimol/B1: 3.22463	Sterimol/B2: 3.62688	Sterimol/B3: 3.81
Sterimol/B4: 9.07512	Sterimol/L: 21.3426

Surface and Volume Properties
Accessible surface: 694.973	Positive charged surface: 441.306	Negative charged surface: 253.667	Volume: 348.5
Hydrophobic surface: 492.069	Hydrophilic surface: 202.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.