MMsINC Database Search


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MMsINC code: MMs00085213

Type: Neutral
Formula: C₁₄H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C14H19N3O3S/c1-3-17-11(2)15-13-10-12(4-5-14(13)17)21(18,19)16-6-8-20-9-7-16/h4-5,10H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3957 kcal/mol

Physical Properties
Molecular Weight: 309.39 g/mol	logS: -2.22313	SlogP: 1.65192	Reactive groups: 0

Topological Properties
Globularity: 0.0798058	Sterimol/B1: 2.14549	Sterimol/B2: 2.28914	Sterimol/B3: 5.50042
Sterimol/B4: 5.92074	Sterimol/L: 14.1191

Surface and Volume Properties
Accessible surface: 523.595	Positive charged surface: 354.252	Negative charged surface: 169.344	Volume: 280.875
Hydrophobic surface: 407.567	Hydrophilic surface: 116.028

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.