MMsINC Database Search


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MMsINC code: MMs03967022

Type: Neutral
Formula: C₁₄H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCCCO)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C14H22N2O5S/c1-10-9-12(5-6-13(10)21-3)22(19,20)16-11(2)14(18)15-7-4-8-17/h5-6,9,11,16-17H,4,7-8H2,1-3H3,(H,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6452 kcal/mol

Physical Properties
Molecular Weight: 330.405 g/mol	logS: -1.93272	SlogP: 0.16902	Reactive groups: 0

Topological Properties
Globularity: 0.0571859	Sterimol/B1: 2.14427	Sterimol/B2: 4.34239	Sterimol/B3: 5.98063
Sterimol/B4: 6.04434	Sterimol/L: 17.5819

Surface and Volume Properties
Accessible surface: 589.07	Positive charged surface: 403.403	Negative charged surface: 185.667	Volume: 302.75
Hydrophobic surface: 392.827	Hydrophilic surface: 196.243

Pharmacophoric Properties
Hydrogen bond donors: 3	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.