MMsINC Database Search


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MMsINC code: MMs00113626

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)N

InChI:

InChI=1/C13H18N2O3S/c1-10-5-6-11(13(14)16)9-12(10)19(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3921 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.46518	SlogP: 1.26852	Reactive groups: 0

Topological Properties
Globularity: 0.0833955	Sterimol/B1: 2.4925	Sterimol/B2: 3.4353	Sterimol/B3: 4.05492
Sterimol/B4: 6.62235	Sterimol/L: 14.3426

Surface and Volume Properties
Accessible surface: 469.334	Positive charged surface: 292.666	Negative charged surface: 176.668	Volume: 253
Hydrophobic surface: 315.447	Hydrophilic surface: 153.887

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: no related molecules available.