MMsINC Database Search


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MMsINC code: MMs01657438

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

s1c2c(cc1C(OCC(=O)N1C(CCCC1C)C)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9287 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.89511	SlogP: 3.8476	Reactive groups: 0

Topological Properties
Globularity: 0.0321857	Sterimol/B1: 2.27564	Sterimol/B2: 2.51922	Sterimol/B3: 4.92035
Sterimol/B4: 6.4188	Sterimol/L: 18.1095

Surface and Volume Properties
Accessible surface: 583.695	Positive charged surface: 342.313	Negative charged surface: 235.989	Volume: 314
Hydrophobic surface: 487.23	Hydrophilic surface: 96.465

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.