MMsINC Database Search


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MMsINC code: MMs00488427

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1c2ncccc2ccc1

InChI:

InChI=1/C17H20N2O4S/c1-2-23-17(20)14-8-11-19(12-9-14)24(21,22)15-7-3-5-13-6-4-10-18-16(13)15/h3-7,10,14H,2,8-9,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5499 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -2.93122	SlogP: 2.1986	Reactive groups: 0

Topological Properties
Globularity: 0.0617892	Sterimol/B1: 2.51885	Sterimol/B2: 4.28919	Sterimol/B3: 5.34257
Sterimol/B4: 5.57685	Sterimol/L: 17.2289

Surface and Volume Properties
Accessible surface: 575.227	Positive charged surface: 372.604	Negative charged surface: 197.221	Volume: 313.75
Hydrophobic surface: 462.046	Hydrophilic surface: 113.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.