MMsINC Database Search


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MMsINC code: MMs00345071

Type: Neutral
Formula: C₁₉H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCOCC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C19H30N2O5S/c1-4-26-13-5-10-20-19(22)16-8-11-21(12-9-16)27(23,24)17-6-7-18(25-3)15(2)14-17/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2128 kcal/mol

Physical Properties
Molecular Weight: 398.524 g/mol	logS: -2.66234	SlogP: 1.94712	Reactive groups: 0

Topological Properties
Globularity: 0.0814625	Sterimol/B1: 3.62407	Sterimol/B2: 5.23205	Sterimol/B3: 5.50467
Sterimol/B4: 7.01007	Sterimol/L: 19.5213

Surface and Volume Properties
Accessible surface: 705.618	Positive charged surface: 527.318	Negative charged surface: 178.3	Volume: 379.5
Hydrophobic surface: 575.998	Hydrophilic surface: 129.62

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