MMsINC Database Search


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MMsINC code: MMs02962795

Type: Neutral
Formula: C₂₀H₃₀N₂O₄S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H30N2O4S/c1-26-18-9-11-19(12-10-18)27(24,25)21-15-16-5-7-17(8-6-16)20(23)22-13-3-2-4-14-22/h9-12,16-17,21H,2-8,13-15H2,1H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7442 kcal/mol

Physical Properties
Molecular Weight: 394.536 g/mol	logS: -2.8827	SlogP: 2.7924	Reactive groups: 0

Topological Properties
Globularity: 0.107089	Sterimol/B1: 2.50937	Sterimol/B2: 3.25058	Sterimol/B3: 5.21207
Sterimol/B4: 8.48747	Sterimol/L: 16.4193

Surface and Volume Properties
Accessible surface: 657.505	Positive charged surface: 465.986	Negative charged surface: 191.518	Volume: 372.25
Hydrophobic surface: 555.985	Hydrophilic surface: 101.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.