MMsINC Database Search


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MMsINC code: MMs02056496

Type: Neutral
Formula: C₁₈H₂₇NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2C)C)CC(C)C)CC1

InChI:

InChI=1/C18H27NO4S/c1-13(2)10-19(16-7-8-24(21,22)12-16)18(20)11-23-17-6-5-14(3)9-15(17)4/h5-6,9,13,16H,7-8,10-12H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5294 kcal/mol

Physical Properties
Molecular Weight: 353.483 g/mol	logS: -3.32876	SlogP: 2.35394	Reactive groups: 0

Topological Properties
Globularity: 0.0677501	Sterimol/B1: 3.66083	Sterimol/B2: 3.74231	Sterimol/B3: 5.43073
Sterimol/B4: 5.72105	Sterimol/L: 16.8577

Surface and Volume Properties
Accessible surface: 611.311	Positive charged surface: 366.944	Negative charged surface: 244.366	Volume: 341.375
Hydrophobic surface: 479.016	Hydrophilic surface: 132.295

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.