MMsINC Database Search


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MMsINC code: MMs02068172

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C15H22N2O3S/c18-15(13-7-3-1-4-8-13)16-11-12-21(19,20)17-14-9-5-2-6-10-14/h1,3-4,7-8,14,17H,2,5-6,9-12H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0944 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.81061	SlogP: 1.6685	Reactive groups: 0

Topological Properties
Globularity: 0.0488075	Sterimol/B1: 2.87519	Sterimol/B2: 3.38356	Sterimol/B3: 3.57305
Sterimol/B4: 6.76562	Sterimol/L: 17.2164

Surface and Volume Properties
Accessible surface: 566.606	Positive charged surface: 350.261	Negative charged surface: 216.344	Volume: 295.125
Hydrophobic surface: 444.793	Hydrophilic surface: 121.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.