MMsINC Database Search


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MMsINC code: MMs02321713

Type: Neutral
Formula: C₁₄H₂₁NO₆S

SMILES:

S(=O)(=O)(Cc1ccc(N(CCO)CCO)cc1)CC(OC)=O

InChI:

InChI=1/C14H21NO6S/c1-21-14(18)11-22(19,20)10-12-2-4-13(5-3-12)15(6-8-16)7-9-17/h2-5,16-17H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5636 kcal/mol

Physical Properties
Molecular Weight: 331.389 g/mol	logS: -1.40011	SlogP: -0.1682	Reactive groups: 1

Topological Properties
Globularity: 0.0598799	Sterimol/B1: 2.59384	Sterimol/B2: 4.11594	Sterimol/B3: 4.51699
Sterimol/B4: 4.60937	Sterimol/L: 18.1231

Surface and Volume Properties
Accessible surface: 574.69	Positive charged surface: 428.518	Negative charged surface: 146.172	Volume: 299.5
Hydrophobic surface: 384.416	Hydrophilic surface: 190.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.