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MMsINC code: MMs01373764

Type: Neutral
Formula: C₁₉H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH+](Cc1ccc(cc1)C)C

InChI:

InChI=1/C19H25N3O3S/c1-15-3-5-17(6-4-15)13-22(2)14-19(23)21-12-11-16-7-9-18(10-8-16)26(20,24)25/h3-10H,11-14H2,1-2H3,(H,21,23)(H2,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6518 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -3.93441	SlogP: 0.28239	Reactive groups: 0

Topological Properties
Globularity: 0.036231	Sterimol/B1: 2.54584	Sterimol/B2: 3.43339	Sterimol/B3: 3.9641
Sterimol/B4: 6.00884	Sterimol/L: 22.592

Surface and Volume Properties
Accessible surface: 698.423	Positive charged surface: 442.019	Negative charged surface: 256.404	Volume: 367.375
Hydrophobic surface: 488.973	Hydrophilic surface: 209.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01373766
ENAMINE-ZINC03326740