MMsINC Database Search


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MMsINC code: MMs00172595

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1OC)C(=O)Nc1ncccc1

InChI:

InChI=1/C17H21N3O4S/c1-4-20(5-2)25(22,23)15-12-13(9-10-14(15)24-3)17(21)19-16-8-6-7-11-18-16/h6-12H,4-5H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1633 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -3.02635	SlogP: 2.373	Reactive groups: 0

Topological Properties
Globularity: 0.044974	Sterimol/B1: 2.34329	Sterimol/B2: 4.52426	Sterimol/B3: 5.50722
Sterimol/B4: 6.30475	Sterimol/L: 16.9399

Surface and Volume Properties
Accessible surface: 592.398	Positive charged surface: 379.507	Negative charged surface: 212.891	Volume: 331.875
Hydrophobic surface: 445.434	Hydrophilic surface: 146.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.