MMsINC Database Search


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MMsINC code: MMs00173415

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

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

InChI:

InChI=1/C18H23N3O4S/c1-18(2,3)21-26(23,24)16-9-7-15(8-10-16)25-13-17(22)20-12-14-6-4-5-11-19-14/h4-11,21H,12-13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9325 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -3.09012	SlogP: 2.12	Reactive groups: 0

Topological Properties
Globularity: 0.0504136	Sterimol/B1: 2.51375	Sterimol/B2: 3.33665	Sterimol/B3: 4.66411
Sterimol/B4: 6.76866	Sterimol/L: 19.4158

Surface and Volume Properties
Accessible surface: 648.028	Positive charged surface: 406.562	Negative charged surface: 241.466	Volume: 349.125
Hydrophobic surface: 451.546	Hydrophilic surface: 196.482

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.