MMsINC Database Search


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MMsINC code: MMs00043276

Type: Neutral
Formula: C₁₁H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O2S/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13/h4-7H,1-3,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4937 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -1.77347	SlogP: 1.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0943631	Sterimol/B1: 2.42128	Sterimol/B2: 3.36075	Sterimol/B3: 4.08346
Sterimol/B4: 4.82817	Sterimol/L: 13.5562

Surface and Volume Properties
Accessible surface: 434.948	Positive charged surface: 287.589	Negative charged surface: 147.359	Volume: 220.5
Hydrophobic surface: 318.77	Hydrophilic surface: 116.178

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.