MMsINC Database Search


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MMsINC code: MMs02800827

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S1(=O)(=O)CCN(CC1)CCc1ncccc1

InChI:

InChI=1/C11H16N2O2S/c14-16(15)9-7-13(8-10-16)6-4-11-3-1-2-5-12-11/h1-3,5H,4,6-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.191 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -0.47259	SlogP: 0.35447	Reactive groups: 0

Topological Properties
Globularity: 0.052396	Sterimol/B1: 3.02746	Sterimol/B2: 3.03946	Sterimol/B3: 3.54911
Sterimol/B4: 4.76874	Sterimol/L: 14.8298

Surface and Volume Properties
Accessible surface: 451.529	Positive charged surface: 299.089	Negative charged surface: 152.441	Volume: 222.75
Hydrophobic surface: 371.888	Hydrophilic surface: 79.641

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

MMs02800828
PUBCHEM-ZINC01392816