MMsINC Database Search


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MMsINC code: MMs03500422

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CC=1C(=O)N(C)C(=O)NC=1N1CCOCC1

InChI:

InChI=1/C17H21N3O5S/c1-19-16(21)14(11-12-3-5-13(6-4-12)26(2,23)24)15(18-17(19)22)20-7-9-25-10-8-20/h3-6H,7-11H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8816 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -2.83084	SlogP: 0.35797	Reactive groups: 0

Topological Properties
Globularity: 0.132944	Sterimol/B1: 1.969	Sterimol/B2: 3.45584	Sterimol/B3: 4.46028
Sterimol/B4: 9.93215	Sterimol/L: 14.5887

Surface and Volume Properties
Accessible surface: 584.094	Positive charged surface: 393.137	Negative charged surface: 190.957	Volume: 334.625
Hydrophobic surface: 411.726	Hydrophilic surface: 172.368

Pharmacophoric Properties
Hydrogen bond donors: 1	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.