MMsINC Database Search


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MMsINC code: MMs01657390

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1c2c(cc1C(OCC(=O)N1CC(CC(C1)C)C)=O)cccc2

InChI:

InChI=1/C18H21NO3S/c1-12-7-13(2)10-19(9-12)17(20)11-22-18(21)16-8-14-5-3-4-6-15(14)23-16/h3-6,8,12-13H,7,9-11H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4074 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.64423	SlogP: 3.5626	Reactive groups: 0

Topological Properties
Globularity: 0.0304586	Sterimol/B1: 2.22924	Sterimol/B2: 2.54168	Sterimol/B3: 4.92967
Sterimol/B4: 5.86591	Sterimol/L: 18.7022

Surface and Volume Properties
Accessible surface: 586.605	Positive charged surface: 349.669	Negative charged surface: 231.24	Volume: 317.125
Hydrophobic surface: 474.513	Hydrophilic surface: 112.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.