MMsINC Database Search


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MMsINC code: MMs01464542

Type: Neutral
Formula: C₁₇H₂₃NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)COc2cc(C)c(cc2)C)C)CC1

InChI:

InChI=1/C17H23NO6S/c1-12-4-5-15(8-13(12)2)23-10-17(20)24-9-16(19)18(3)14-6-7-25(21,22)11-14/h4-5,8,14H,6-7,9-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7044 kcal/mol

Physical Properties
Molecular Weight: 369.438 g/mol	logS: -3.31963	SlogP: 0.87094	Reactive groups: 1

Topological Properties
Globularity: 0.0198878	Sterimol/B1: 2.81578	Sterimol/B2: 3.58441	Sterimol/B3: 3.58546
Sterimol/B4: 5.29119	Sterimol/L: 20.8855

Surface and Volume Properties
Accessible surface: 643.671	Positive charged surface: 385.133	Negative charged surface: 258.537	Volume: 333.875
Hydrophobic surface: 481.992	Hydrophilic surface: 161.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.