MMsINC Database Search


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MMsINC code: MMs01320876

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCC(OC)=O

InChI:

InChI=1/C17H18N2O5S/c1-24-16(20)12-18-17(21)14-8-5-9-15(10-14)25(22,23)19-11-13-6-3-2-4-7-13/h2-10,19H,11-12H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9643 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.54506	SlogP: 1.3343	Reactive groups: 1

Topological Properties
Globularity: 0.0662035	Sterimol/B1: 2.60274	Sterimol/B2: 3.74405	Sterimol/B3: 4.62023
Sterimol/B4: 7.22127	Sterimol/L: 19.2742

Surface and Volume Properties
Accessible surface: 626.463	Positive charged surface: 366.971	Negative charged surface: 259.492	Volume: 322.125
Hydrophobic surface: 447.733	Hydrophilic surface: 178.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.