MMsINC Database Search


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MMsINC code: MMs01636130

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCCCCC

InChI:

InChI=1/C17H22N2O4S/c1-2-3-4-11-18-17(20)14-7-9-16(10-8-14)24(21,22)19-13-15-6-5-12-23-15/h5-10,12,19H,2-4,11,13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2792 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.44788	SlogP: 2.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0432592	Sterimol/B1: 3.22154	Sterimol/B2: 3.64967	Sterimol/B3: 4.23792
Sterimol/B4: 6.57565	Sterimol/L: 20.448

Surface and Volume Properties
Accessible surface: 636.436	Positive charged surface: 367.366	Negative charged surface: 269.07	Volume: 328.25
Hydrophobic surface: 473.237	Hydrophilic surface: 163.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.