MMsINC Database Search


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MMsINC code: MMs01464299

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(CC(=O)N(C)C1CCCCC1)c1oc(nn1)-c1cc2OCOc2cc1

InChI:

InChI=1/C18H21N3O4S/c1-21(13-5-3-2-4-6-13)16(22)10-26-18-20-19-17(25-18)12-7-8-14-15(9-12)24-11-23-14/h7-9,13H,2-6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6355 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -6.46787	SlogP: 3.3485	Reactive groups: 0

Topological Properties
Globularity: 0.0215146	Sterimol/B1: 2.02457	Sterimol/B2: 3.48688	Sterimol/B3: 3.76872
Sterimol/B4: 5.7191	Sterimol/L: 22.1786

Surface and Volume Properties
Accessible surface: 639.026	Positive charged surface: 418.828	Negative charged surface: 220.198	Volume: 340.875
Hydrophobic surface: 449.056	Hydrophilic surface: 189.97

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.