MMsINC Database Search


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MMsINC code: MMs00336525

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCCC)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C17H21N3O4S/c1-2-9-20-25(22,23)16-7-5-15(6-8-16)24-13-17(21)19-12-14-4-3-10-18-11-14/h3-8,10-11,20H,2,9,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3735 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.48455	SlogP: 1.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0381402	Sterimol/B1: 2.09594	Sterimol/B2: 2.91474	Sterimol/B3: 4.71262
Sterimol/B4: 8.1614	Sterimol/L: 19.1189

Surface and Volume Properties
Accessible surface: 651.606	Positive charged surface: 421.513	Negative charged surface: 230.093	Volume: 333.75
Hydrophobic surface: 465.854	Hydrophilic surface: 185.752

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.