MMsINC Database Search


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MMsINC code: MMs02682486

Type: Neutral
Formula: C₁₀H₁₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cccnc1

InChI:

InChI=1/C10H14N2O2S/c13-15(14,10-5-4-6-11-9-10)12-7-2-1-3-8-12/h4-6,9H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5393 kcal/mol

Physical Properties
Molecular Weight: 226.3 g/mol	logS: -0.79445	SlogP: 1.2562	Reactive groups: 0

Topological Properties
Globularity: 0.111738	Sterimol/B1: 2.79854	Sterimol/B2: 2.83303	Sterimol/B3: 4.3861
Sterimol/B4: 4.72135	Sterimol/L: 12.7241

Surface and Volume Properties
Accessible surface: 408.459	Positive charged surface: 282.562	Negative charged surface: 125.897	Volume: 204.375
Hydrophobic surface: 338.237	Hydrophilic surface: 70.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.