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MMsINC code: MMs01555343

Type: Neutral
Formula: C₁₅H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C15H25N3O3S/c1-5-18(6-2)22(20,21)14-9-7-13(8-10-14)15(19)16-11-12-17(3)4/h7-10H,5-6,11-12H2,1-4H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7216 kcal/mol

Physical Properties
Molecular Weight: 328.457 g/mol	logS: -1.97249	SlogP: -0.4086	Reactive groups: 0

Topological Properties
Globularity: 0.0768198	Sterimol/B1: 2.56512	Sterimol/B2: 4.19316	Sterimol/B3: 4.60745
Sterimol/B4: 6.19759	Sterimol/L: 17.7837

Surface and Volume Properties
Accessible surface: 598.374	Positive charged surface: 435.875	Negative charged surface: 162.499	Volume: 325.25
Hydrophobic surface: 402.317	Hydrophilic surface: 196.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01555344
ENAMINE-ZINC04833919