MMsINC Database Search


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MMsINC code: MMs01552931

Type: Tautomer
Formula: C₁₉H₂₁N₂O₃S+

SMILES:

s1cccc1C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\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/h3-9,12,16,22H,10-11H2,1-2H3/p+1/b17-15+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5084 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.54277	SlogP: 1.4098	Reactive groups: 1

Topological Properties
Globularity: 0.0907172	Sterimol/B1: 2.31213	Sterimol/B2: 3.29535	Sterimol/B3: 4.40016
Sterimol/B4: 9.17509	Sterimol/L: 16.6019

Surface and Volume Properties
Accessible surface: 616.448	Positive charged surface: 396.072	Negative charged surface: 220.377	Volume: 343.625
Hydrophobic surface: 460.053	Hydrophilic surface: 156.395

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

search links for this molecule:

Parent related molecule:

MMs01552929
ENAMINE-ZINC04813355