MMsINC Database Search


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MMsINC code: MMs03273667

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C14H18N2O2S/c1-3-16(4-2)19(17,18)14-10-6-7-11-12(14)8-5-9-13(11)15/h5-10H,3-4,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0226 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.55162	SlogP: 2.4525	Reactive groups: 0

Topological Properties
Globularity: 0.11176	Sterimol/B1: 2.37573	Sterimol/B2: 2.5583	Sterimol/B3: 5.24566
Sterimol/B4: 7.48534	Sterimol/L: 12.9872

Surface and Volume Properties
Accessible surface: 467.212	Positive charged surface: 277.614	Negative charged surface: 181.219	Volume: 261.25
Hydrophobic surface: 323.258	Hydrophilic surface: 143.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.