MMsINC Database Search


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MMsINC code: MMs01552929

Type: Neutral
Formula: C₁₉H₂₁N₂O₃S+

SMILES:

s1cccc1C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C19H20N2O3S/c1-20(2)10-11-21-16(14-9-6-12-25-14)15(18(23)19(21)24)17(22)13-7-4-3-5-8-13/h3-9,12,15-16H,10-11H2,1-2H3/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8027 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.44111	SlogP: 0.9396	Reactive groups: 0

Topological Properties
Globularity: 0.125081	Sterimol/B1: 2.04456	Sterimol/B2: 3.79421	Sterimol/B3: 5.04557
Sterimol/B4: 10.2082	Sterimol/L: 16.0981

Surface and Volume Properties
Accessible surface: 610.521	Positive charged surface: 369.005	Negative charged surface: 241.516	Volume: 343.875
Hydrophobic surface: 467.023	Hydrophilic surface: 143.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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