MMsINC Database Search


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MMsINC code: MMs02274162

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)CC(NC(=O)c1ccccc1)C(OCC)=O

InChI:

InChI=1/C16H24N2O5S/c1-4-18(5-2)24(21,22)12-14(16(20)23-6-3)17-15(19)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5675 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.80485	SlogP: 1.0197	Reactive groups: 0

Topological Properties
Globularity: 0.0942858	Sterimol/B1: 3.64452	Sterimol/B2: 3.76218	Sterimol/B3: 5.59612
Sterimol/B4: 8.6846	Sterimol/L: 15.3988

Surface and Volume Properties
Accessible surface: 630.221	Positive charged surface: 392.949	Negative charged surface: 237.273	Volume: 334
Hydrophobic surface: 466.68	Hydrophilic surface: 163.541

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.