MMsINC Database Search


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MMsINC code: MMs00846154

Type: Neutral
Formula: C₁₅H₂₃NO₄S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1cc(OC)ccc1OC

InChI:

InChI=1/C15H23NO4S/c1-19-13-9-10-14(20-2)15(11-13)21(17,18)16-12-7-5-3-4-6-8-12/h9-12,16H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0858 kcal/mol

Physical Properties
Molecular Weight: 313.418 g/mol	logS: -3.30998	SlogP: 2.7049	Reactive groups: 0

Topological Properties
Globularity: 0.19389	Sterimol/B1: 2.49038	Sterimol/B2: 3.94954	Sterimol/B3: 4.75016
Sterimol/B4: 8.64497	Sterimol/L: 13.419

Surface and Volume Properties
Accessible surface: 521.614	Positive charged surface: 381.669	Negative charged surface: 139.944	Volume: 291.875
Hydrophobic surface: 434.221	Hydrophilic surface: 87.393

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.