MMsINC Database Search


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MMsINC code: MMs01604941

Type: Neutral
Formula: C₁₇H₂₂N₃O₃S₂+

SMILES:

S(CC(=O)N(C)C1CCS(=O)(=O)C1)c1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C17H21N3O3S2/c1-19(14-8-9-25(22,23)12-14)16(21)11-24-17-18-10-15(20(17)2)13-6-4-3-5-7-13/h3-7,10,14H,8-9,11-12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6382 kcal/mol

Physical Properties
Molecular Weight: 380.513 g/mol	logS: -4.4054	SlogP: 1.603	Reactive groups: 0

Topological Properties
Globularity: 0.0601023	Sterimol/B1: 2.45159	Sterimol/B2: 3.15997	Sterimol/B3: 4.84452
Sterimol/B4: 5.52982	Sterimol/L: 19.4351

Surface and Volume Properties
Accessible surface: 634.967	Positive charged surface: 411.495	Negative charged surface: 223.472	Volume: 346.75
Hydrophobic surface: 424.483	Hydrophilic surface: 210.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01604942
ENAMINE-ZINC05263868