MMsINC Database Search


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MMsINC code: MMs01136899

Type: Neutral
Formula: C₁₆H₂₃NO₄S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)C1CC1)C(C)C)(=O)(=O)CC

InChI:

InChI=1/C16H23NO4S/c1-4-22(19,20)21-15-7-5-6-13(10-15)11-17(12(2)3)16(18)14-8-9-14/h5-7,10,12,14H,4,8-9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1647 kcal/mol

Physical Properties
Molecular Weight: 325.429 g/mol	logS: -2.98898	SlogP: 2.8285	Reactive groups: 1

Topological Properties
Globularity: 0.0924914	Sterimol/B1: 2.80083	Sterimol/B2: 3.96018	Sterimol/B3: 4.64144
Sterimol/B4: 6.80989	Sterimol/L: 15.4011

Surface and Volume Properties
Accessible surface: 559.444	Positive charged surface: 333.814	Negative charged surface: 225.63	Volume: 308.5
Hydrophobic surface: 370.459	Hydrophilic surface: 188.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.