MMsINC Database Search


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MMsINC code: MMs00169965

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C18H21N3O4S/c22-18(20-13-15-4-3-9-19-12-15)14-25-16-5-7-17(8-6-16)26(23,24)21-10-1-2-11-21/h3-9,12H,1-2,10-11,13-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.854 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.58353	SlogP: 1.8277	Reactive groups: 0

Topological Properties
Globularity: 0.0466801	Sterimol/B1: 2.6614	Sterimol/B2: 3.40505	Sterimol/B3: 4.87218
Sterimol/B4: 6.57696	Sterimol/L: 19.5169

Surface and Volume Properties
Accessible surface: 649.882	Positive charged surface: 434.686	Negative charged surface: 215.196	Volume: 342.125
Hydrophobic surface: 510.489	Hydrophilic surface: 139.393

Pharmacophoric Properties
Hydrogen bond donors: 1	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.