MMsINC Database Search


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MMsINC code: MMs02518556

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N)c1cnccc1Nc1cc(OC(C)C)ccc1

InChI:

InChI=1/C14H17N3O3S/c1-10(2)20-12-5-3-4-11(8-12)17-13-6-7-16-9-14(13)21(15,18)19/h3-10H,1-2H3,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8614 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -2.67847	SlogP: 2.2598	Reactive groups: 0

Topological Properties
Globularity: 0.108982	Sterimol/B1: 2.94873	Sterimol/B2: 3.0593	Sterimol/B3: 4.16229
Sterimol/B4: 6.68716	Sterimol/L: 14.332

Surface and Volume Properties
Accessible surface: 530.16	Positive charged surface: 336.291	Negative charged surface: 193.869	Volume: 275.25
Hydrophobic surface: 342.153	Hydrophilic surface: 188.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02518557
NCID-ZINC06040290