MMsINC Database Search


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MMsINC code: MMs00162697

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC1OCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H26N2O5S/c1-24-15-4-6-17(7-5-15)26(22,23)20-10-8-14(9-11-20)18(21)19-13-16-3-2-12-25-16/h4-7,14,16H,2-3,8-13H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3179 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -2.52527	SlogP: 1.3911	Reactive groups: 0

Topological Properties
Globularity: 0.0405655	Sterimol/B1: 2.17987	Sterimol/B2: 4.13065	Sterimol/B3: 4.9073
Sterimol/B4: 6.01449	Sterimol/L: 21.1164

Surface and Volume Properties
Accessible surface: 652.2	Positive charged surface: 472.676	Negative charged surface: 179.524	Volume: 351.75
Hydrophobic surface: 541.464	Hydrophilic surface: 110.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.