MMsINC Database Search


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MMsINC code: MMs01376650

Type: Neutral
Formula: C₁₆H₂₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C16H23N3O3S/c1-3-4-7-19-13(2)17-15-12-14(5-6-16(15)19)23(20,21)18-8-10-22-11-9-18/h5-6,12H,3-4,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1677 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -2.94012	SlogP: 2.43212	Reactive groups: 0

Topological Properties
Globularity: 0.0821048	Sterimol/B1: 2.1434	Sterimol/B2: 2.81194	Sterimol/B3: 5.46354
Sterimol/B4: 7.66261	Sterimol/L: 15.7806

Surface and Volume Properties
Accessible surface: 585.23	Positive charged surface: 411.076	Negative charged surface: 174.154	Volume: 317.375
Hydrophobic surface: 469.232	Hydrophilic surface: 115.998

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.