MMsINC Database Search


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MMsINC code: MMs02887057

Type: Neutral
Formula: C₁₇H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(NCC[N+](C)(C)C)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H26N3O2S/c1-19(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)18-12-13-20(3,4)5/h6-11,18H,12-13H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.71 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -2.79566	SlogP: 1.8903	Reactive groups: 0

Topological Properties
Globularity: 0.145063	Sterimol/B1: 2.02479	Sterimol/B2: 3.57385	Sterimol/B3: 5.63066
Sterimol/B4: 7.53489	Sterimol/L: 15.5765

Surface and Volume Properties
Accessible surface: 586.31	Positive charged surface: 442.684	Negative charged surface: 137.225	Volume: 329.875
Hydrophobic surface: 457.626	Hydrophilic surface: 128.684

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