MMsINC Database Search


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MMsINC code: MMs00098612

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C15H22N2O3S/c1-2-15(18)16-13-7-9-14(10-8-13)21(19,20)17-11-5-3-4-6-12-17/h7-10H,2-6,11-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5492 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.66558	SlogP: 2.5998	Reactive groups: 0

Topological Properties
Globularity: 0.0413443	Sterimol/B1: 3.14411	Sterimol/B2: 3.19837	Sterimol/B3: 3.97207
Sterimol/B4: 5.20526	Sterimol/L: 17.6017

Surface and Volume Properties
Accessible surface: 540.111	Positive charged surface: 362.687	Negative charged surface: 177.424	Volume: 291.875
Hydrophobic surface: 428.499	Hydrophilic surface: 111.612

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.