MMsINC Database Search


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MMsINC code: MMs01914040

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

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

InChI:

InChI=1/C18H19N3O3S/c1-14-5-6-20-13-17(19-18(20)11-14)15-3-2-4-16(12-15)25(22,23)21-7-9-24-10-8-21/h2-6,11-13H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2921 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.54634	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0330993	Sterimol/B1: 2.81232	Sterimol/B2: 3.16701	Sterimol/B3: 3.95184
Sterimol/B4: 8.28281	Sterimol/L: 17.4936

Surface and Volume Properties
Accessible surface: 594.712	Positive charged surface: 366.845	Negative charged surface: 227.868	Volume: 324.25
Hydrophobic surface: 499.135	Hydrophilic surface: 95.577

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.