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MMsINC code: MMs02284209

Type: Neutral
Formula: C₁₄H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCCN)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C14H19N3O2S/c1-17(2)13-7-3-6-12-11(13)5-4-8-14(12)20(18,19)16-10-9-15/h3-8,16H,9-10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5889 kcal/mol

Physical Properties
Molecular Weight: 293.391 g/mol	logS: -2.71951	SlogP: 1.1428	Reactive groups: 0

Topological Properties
Globularity: 0.15951	Sterimol/B1: 2.3427	Sterimol/B2: 2.74238	Sterimol/B3: 6.34631
Sterimol/B4: 6.36268	Sterimol/L: 14.1337

Surface and Volume Properties
Accessible surface: 518.228	Positive charged surface: 359.133	Negative charged surface: 152.695	Volume: 275.75
Hydrophobic surface: 376.051	Hydrophilic surface: 142.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02284210
NCID-ZINC01642348