MMsINC Database Search


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MMsINC code: MMs01719911

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)c2cccnc2OCC)c(OC)cc1

InChI:

InChI=1/C17H21N3O5S/c1-5-25-17-13(7-6-10-18-17)16(21)19-14-11-12(8-9-15(14)24-4)26(22,23)20(2)3/h6-11H,5H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6596 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -2.74952	SlogP: 1.9915	Reactive groups: 0

Topological Properties
Globularity: 0.102486	Sterimol/B1: 2.17205	Sterimol/B2: 2.42621	Sterimol/B3: 5.32218
Sterimol/B4: 10.4899	Sterimol/L: 15.4748

Surface and Volume Properties
Accessible surface: 642.654	Positive charged surface: 482.265	Negative charged surface: 160.389	Volume: 341.875
Hydrophobic surface: 515.45	Hydrophilic surface: 127.204

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.