MMsINC Database Search


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MMsINC code: MMs01042603

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(n(c1)C)C(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C18H23N3O5S/c1-13-4-5-17(25-3)15(10-13)19-18(22)16-11-14(12-20(16)2)27(23,24)21-6-8-26-9-7-21/h4-5,10-12H,6-9H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.14 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -2.57436	SlogP: 1.97452	Reactive groups: 0

Topological Properties
Globularity: 0.0320715	Sterimol/B1: 1.969	Sterimol/B2: 2.89563	Sterimol/B3: 4.64575
Sterimol/B4: 8.89845	Sterimol/L: 17.4328

Surface and Volume Properties
Accessible surface: 646.665	Positive charged surface: 461.885	Negative charged surface: 184.781	Volume: 355
Hydrophobic surface: 529.032	Hydrophilic surface: 117.633

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.