MMsINC Database Search


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MMsINC code: MMs00406706

Type: Neutral
Formula: C₁₇H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCN1CCOCC1)c1ccc(cc1)C)C

InChI:

InChI=1/C17H27N3O4S/c1-15-4-6-16(7-5-15)20(25(2,22)23)14-17(21)18-8-3-9-19-10-12-24-13-11-19/h4-7H,3,8-14H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2564 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -2.33607	SlogP: 0.59952	Reactive groups: 0

Topological Properties
Globularity: 0.0427675	Sterimol/B1: 2.22873	Sterimol/B2: 3.38608	Sterimol/B3: 3.95883
Sterimol/B4: 9.56126	Sterimol/L: 18.6139

Surface and Volume Properties
Accessible surface: 651.282	Positive charged surface: 460.664	Negative charged surface: 190.618	Volume: 347.5
Hydrophobic surface: 541.273	Hydrophilic surface: 110.009

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

MMs00406707
ASINEX-ZINC04941285