MMsINC Database Search


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MMsINC code: MMs02712512

Type: Neutral
Formula: C₁₄H₂₁NO₅S

SMILES:

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

InChI:

InChI=1/C14H21NO5S/c1-4-5-11(2)15-21(17,18)13-8-6-12(7-9-13)20-10-14(16)19-3/h6-9,11,15H,4-5,10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.312 kcal/mol

Physical Properties
Molecular Weight: 315.39 g/mol	logS: -3.05282	SlogP: 1.7053	Reactive groups: 1

Topological Properties
Globularity: 0.0452631	Sterimol/B1: 2.57274	Sterimol/B2: 3.73621	Sterimol/B3: 3.85913
Sterimol/B4: 6.2475	Sterimol/L: 18.705

Surface and Volume Properties
Accessible surface: 568.224	Positive charged surface: 374.231	Negative charged surface: 193.993	Volume: 291.625
Hydrophobic surface: 399.373	Hydrophilic surface: 168.851

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.