MMsINC Database Search


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MMsINC code: MMs00863389

Type: Neutral
Formula: C₁₇H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC(C(C)C)C(OC)=O

InChI:

InChI=1/C17H24N2O6S/c1-12(2)15(17(21)24-3)18-16(20)13-4-6-14(7-5-13)26(22,23)19-8-10-25-11-9-19/h4-7,12,15H,8-11H2,1-3H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3123 kcal/mol

Physical Properties
Molecular Weight: 384.453 g/mol	logS: -2.87497	SlogP: 0.6349	Reactive groups: 0

Topological Properties
Globularity: 0.0742495	Sterimol/B1: 3.11564	Sterimol/B2: 3.18378	Sterimol/B3: 5.29341
Sterimol/B4: 5.52281	Sterimol/L: 18.4761

Surface and Volume Properties
Accessible surface: 630.005	Positive charged surface: 429.307	Negative charged surface: 200.698	Volume: 346.75
Hydrophobic surface: 464.983	Hydrophilic surface: 165.022

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.