MMsINC Database Search


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MMsINC code: MMs01659236

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C18H23N3O5S/c1-25-13-11-21(12-14-26-2)27(23,24)17-5-3-15(4-6-17)18(22)20-16-7-9-19-10-8-16/h3-10H,11-14H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.443 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -2.29557	SlogP: 1.6174	Reactive groups: 0

Topological Properties
Globularity: 0.0621851	Sterimol/B1: 2.57343	Sterimol/B2: 3.25918	Sterimol/B3: 4.85824
Sterimol/B4: 6.81622	Sterimol/L: 19.0009

Surface and Volume Properties
Accessible surface: 622.26	Positive charged surface: 471.158	Negative charged surface: 151.102	Volume: 356.75
Hydrophobic surface: 524.496	Hydrophilic surface: 97.764

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.