MMsINC Database Search


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MMsINC code: MMs01136635

Type: Neutral
Formula: C₁₅H₂₃NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)CC)(=O)(=O)C

InChI:

InChI=1/C15H23NO4S/c1-5-12(3)16(15(17)6-2)11-13-7-9-14(10-8-13)20-21(4,18)19/h7-10,12H,5-6,11H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7078 kcal/mol

Physical Properties
Molecular Weight: 313.418 g/mol	logS: -2.76381	SlogP: 2.8285	Reactive groups: 0

Topological Properties
Globularity: 0.0857424	Sterimol/B1: 2.71428	Sterimol/B2: 2.80825	Sterimol/B3: 4.68052
Sterimol/B4: 6.73548	Sterimol/L: 14.683

Surface and Volume Properties
Accessible surface: 535.696	Positive charged surface: 321.371	Negative charged surface: 214.325	Volume: 298.125
Hydrophobic surface: 376.018	Hydrophilic surface: 159.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.