MMsINC Database Search


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MMsINC code: MMs01332089

Type: Neutral
Formula: C₂₀H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N)c1cc2[nH+]c(n(c2cc1)CCCC)COc1cc(cc(c1)C)C

InChI:

InChI=1/C20H25N3O3S/c1-4-5-8-23-19-7-6-17(27(21,24)25)12-18(19)22-20(23)13-26-16-10-14(2)9-15(3)11-16/h6-7,9-12H,4-5,8,13H2,1-3H3,(H2,21,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.43 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -5.54295	SlogP: 3.63154	Reactive groups: 0

Topological Properties
Globularity: 0.0463648	Sterimol/B1: 2.20855	Sterimol/B2: 3.40279	Sterimol/B3: 3.64496
Sterimol/B4: 9.94489	Sterimol/L: 18.0474

Surface and Volume Properties
Accessible surface: 665.755	Positive charged surface: 430.376	Negative charged surface: 235.379	Volume: 376.25
Hydrophobic surface: 452.792	Hydrophilic surface: 212.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01332090
ENAMINE-ZINC03253456