MMsINC Database Search


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MMsINC code: MMs02749215

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(OCC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C18H23N3O4S/c1-14(2)11-21-26(23,24)17-8-6-16(7-9-17)25-13-18(22)20-12-15-5-3-4-10-19-15/h3-10,14,21H,11-13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7771 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.83924	SlogP: 1.9775	Reactive groups: 0

Topological Properties
Globularity: 0.0376081	Sterimol/B1: 2.06666	Sterimol/B2: 2.68826	Sterimol/B3: 4.93189
Sterimol/B4: 8.06233	Sterimol/L: 20.2055

Surface and Volume Properties
Accessible surface: 675.75	Positive charged surface: 423.858	Negative charged surface: 251.892	Volume: 350
Hydrophobic surface: 480.215	Hydrophilic surface: 195.535

Pharmacophoric Properties
Hydrogen bond donors: 2	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.