MMsINC Database Search


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MMsINC code: MMs01139599

Type: Neutral
Formula: C₁₇H₂₇NO₄S

SMILES:

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

InChI:

InChI=1/C17H27NO4S/c1-7-13(2)18(16(19)17(3,4)5)12-14-8-10-15(11-9-14)22-23(6,20)21/h8-11,13H,7,12H2,1-6H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.227 kcal/mol

Physical Properties
Molecular Weight: 341.472 g/mol	logS: -3.16735	SlogP: 3.4646	Reactive groups: 0

Topological Properties
Globularity: 0.239639	Sterimol/B1: 2.48668	Sterimol/B2: 3.15593	Sterimol/B3: 5.24378
Sterimol/B4: 7.84007	Sterimol/L: 14.1717

Surface and Volume Properties
Accessible surface: 551.385	Positive charged surface: 325.94	Negative charged surface: 225.444	Volume: 325.875
Hydrophobic surface: 371.693	Hydrophilic surface: 179.692

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.