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MMsINC code: MMs01405614

Type: Neutral
Formula: C₁₈H₂₃N₂O₃S+

SMILES:

S(=O)(=O)(NCC([NH+](C)C)c1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H22N2O3S/c1-14(21)15-9-11-17(12-10-15)24(22,23)19-13-18(20(2)3)16-7-5-4-6-8-16/h4-12,18-19H,13H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6724 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -3.17653	SlogP: 1.1488	Reactive groups: 0

Topological Properties
Globularity: 0.106113	Sterimol/B1: 3.53229	Sterimol/B2: 3.96935	Sterimol/B3: 4.01071
Sterimol/B4: 7.59458	Sterimol/L: 15.562

Surface and Volume Properties
Accessible surface: 597.829	Positive charged surface: 368.94	Negative charged surface: 228.889	Volume: 337.625
Hydrophobic surface: 450.636	Hydrophilic surface: 147.193

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01405615
ENAMINE-ZINC03378833