MMsINC Database Search


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MMsINC code: MMs01209595

Type: Neutral
Formula: C₁₇H₂₆N₃O₃S+

SMILES:

S1CC(=O)N(CCC(=O)NCC[NH+](C)C)C1c1ccccc1OC

InChI:

InChI=1/C17H25N3O3S/c1-19(2)11-9-18-15(21)8-10-20-16(22)12-24-17(20)13-6-4-5-7-14(13)23-3/h4-7,17H,8-12H2,1-3H3,(H,18,21)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3462 kcal/mol

Physical Properties
Molecular Weight: 352.479 g/mol	logS: -2.42484	SlogP: 0.0155	Reactive groups: 0

Topological Properties
Globularity: 0.113827	Sterimol/B1: 3.76376	Sterimol/B2: 5.14594	Sterimol/B3: 5.92591
Sterimol/B4: 5.98108	Sterimol/L: 15.4373

Surface and Volume Properties
Accessible surface: 645.478	Positive charged surface: 493.346	Negative charged surface: 152.132	Volume: 348.625
Hydrophobic surface: 465.089	Hydrophilic surface: 180.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs01209596
COMGENEX-ZINC06777264