MMsINC Database Search


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MMsINC code: MMs02652224

Type: Neutral
Formula: C₁₄H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C14H18N2O5S/c1-21-13(17)10-15-14(18)11-4-6-12(7-5-11)22(19,20)16-8-2-3-9-16/h4-7H,2-3,8-10H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0883 kcal/mol

Physical Properties
Molecular Weight: 326.373 g/mol	logS: -2.40512	SlogP: 0.3739	Reactive groups: 1

Topological Properties
Globularity: 0.0624572	Sterimol/B1: 2.74241	Sterimol/B2: 3.72921	Sterimol/B3: 4.69018
Sterimol/B4: 6.15851	Sterimol/L: 17.6584

Surface and Volume Properties
Accessible surface: 568.923	Positive charged surface: 377.425	Negative charged surface: 191.497	Volume: 288.25
Hydrophobic surface: 415.272	Hydrophilic surface: 153.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.