MMsINC Database Search


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MMsINC code: MMs01689030

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cccnc1)c1ccc(OCC)cc1

InChI:

InChI=1/C18H21N3O4S/c1-2-25-16-5-7-17(8-6-16)26(23,24)21-12-10-20(11-13-21)18(22)15-4-3-9-19-14-15/h3-9,14H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3981 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.40121	SlogP: 1.627	Reactive groups: 0

Topological Properties
Globularity: 0.0850444	Sterimol/B1: 3.14795	Sterimol/B2: 3.29781	Sterimol/B3: 5.57367
Sterimol/B4: 6.43699	Sterimol/L: 18.6168

Surface and Volume Properties
Accessible surface: 619.323	Positive charged surface: 415.834	Negative charged surface: 203.489	Volume: 337.5
Hydrophobic surface: 487.184	Hydrophilic surface: 132.139

Pharmacophoric Properties
Hydrogen bond donors: 0	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.