MMsINC Database Search


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MMsINC code: MMs00912653

Type: Neutral
Formula: C₁₇H₂₈N₂O₄S

SMILES:

S(=O)(=O)(NCCCCCC(=O)NC(CO)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H28N2O4S/c1-14-8-10-15(11-9-14)24(22,23)18-12-6-4-5-7-16(21)19-17(2,3)13-20/h8-11,18,20H,4-7,12-13H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0923 kcal/mol

Physical Properties
Molecular Weight: 356.487 g/mol	logS: -2.80846	SlogP: 1.72082	Reactive groups: 0

Topological Properties
Globularity: 0.0371565	Sterimol/B1: 2.28726	Sterimol/B2: 3.24508	Sterimol/B3: 3.99592
Sterimol/B4: 7.98239	Sterimol/L: 20.7094

Surface and Volume Properties
Accessible surface: 668.279	Positive charged surface: 451.098	Negative charged surface: 217.181	Volume: 343.625
Hydrophobic surface: 478.305	Hydrophilic surface: 189.974

Pharmacophoric Properties
Hydrogen bond donors: 3	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.