MMsINC Database Search


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MMsINC code: MMs03070530

Type: Neutral
Formula: C₁₈H₂₇NO₂S

SMILES:

S(C)c1ccc(cc1)C(N1CCCCC1C(O)=O)CCCC

InChI:

InChI=1/C18H27NO2S/c1-3-4-7-16(14-9-11-15(22-2)12-10-14)19-13-6-5-8-17(19)18(20)21/h9-12,16-17H,3-8,13H2,1-2H3,(H,20,21)/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5269 kcal/mol

Physical Properties
Molecular Weight: 321.485 g/mol	logS: -4.58714	SlogP: 4.6744	Reactive groups: 0

Topological Properties
Globularity: 0.249636	Sterimol/B1: 2.76021	Sterimol/B2: 4.18945	Sterimol/B3: 4.68972
Sterimol/B4: 7.57685	Sterimol/L: 15.3279

Surface and Volume Properties
Accessible surface: 569.716	Positive charged surface: 374.21	Negative charged surface: 195.506	Volume: 323
Hydrophobic surface: 435.747	Hydrophilic surface: 133.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.