MMsINC Database Search


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MMsINC code: MMs01735190

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H17N3O3S/c21-24(22,20-8-10-23-11-9-20)15-5-3-4-14(12-15)16-13-19-7-2-1-6-17(19)18-16/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9719 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.21594	SlogP: 2.0685	Reactive groups: 0

Topological Properties
Globularity: 0.0379622	Sterimol/B1: 2.85422	Sterimol/B2: 3.12692	Sterimol/B3: 4.01855
Sterimol/B4: 7.87562	Sterimol/L: 17.0342

Surface and Volume Properties
Accessible surface: 569.795	Positive charged surface: 341.752	Negative charged surface: 228.043	Volume: 306.875
Hydrophobic surface: 473.143	Hydrophilic surface: 96.652

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.