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MMsINC code: MMs02329652

Type: Neutral
Formula: C₁₂H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)CCN

InChI:

InChI=1/C12H20N2O2S/c1-3-14(4-2)17(15,16)12-7-5-11(6-8-12)9-10-13/h5-8H,3-4,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7996 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -1.67925	SlogP: 1.21827	Reactive groups: 0

Topological Properties
Globularity: 0.0767436	Sterimol/B1: 2.44804	Sterimol/B2: 2.52156	Sterimol/B3: 5.19457
Sterimol/B4: 5.88765	Sterimol/L: 15.0715

Surface and Volume Properties
Accessible surface: 479.342	Positive charged surface: 319.895	Negative charged surface: 159.446	Volume: 252.875
Hydrophobic surface: 318.699	Hydrophilic surface: 160.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02329653
NCID-ZINC01699639