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MMsINC code: MMs01517782

Type: Neutral
Formula: C₁₆H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH+]1CCCCC1C

InChI:

InChI=1/C16H25N3O3S/c1-13-4-2-3-11-19(13)12-16(20)18-10-9-14-5-7-15(8-6-14)23(17,21)22/h5-8,13H,2-4,9-12H2,1H3,(H,18,20)(H2,17,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1658 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -2.77395	SlogP: -0.55003	Reactive groups: 0

Topological Properties
Globularity: 0.0568187	Sterimol/B1: 2.37797	Sterimol/B2: 2.55539	Sterimol/B3: 5.1944
Sterimol/B4: 5.68948	Sterimol/L: 18.9792

Surface and Volume Properties
Accessible surface: 613.327	Positive charged surface: 416.23	Negative charged surface: 197.098	Volume: 328.125
Hydrophobic surface: 408.449	Hydrophilic surface: 204.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01517784
ENAMINE-ZINC03583749