MMsINC Database Search


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MMsINC code: MMs00405413

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C18H21N3O5S/c22-18(20-13-15-5-7-19-8-6-15)14-26-16-1-3-17(4-2-16)27(23,24)21-9-11-25-12-10-21/h1-8H,9-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2705 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -2.32263	SlogP: 1.0641	Reactive groups: 0

Topological Properties
Globularity: 0.0386141	Sterimol/B1: 2.39276	Sterimol/B2: 3.45059	Sterimol/B3: 4.48081
Sterimol/B4: 7.18795	Sterimol/L: 19.9897

Surface and Volume Properties
Accessible surface: 662.854	Positive charged surface: 461.6	Negative charged surface: 201.254	Volume: 351.125
Hydrophobic surface: 515.174	Hydrophilic surface: 147.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.