MMsINC Database Search


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MMsINC code: MMs01838546

Type: Ionized
Formula: C₂₀H₂₃N₂O₃S+

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CCN(CC2)C)C\1=O

InChI:

InChI=1/C20H22N2O3S/c1-13-5-10-26-18(13)11-17-19(24)14-3-4-16(23)15(20(14)25-17)12-22-8-6-21(2)7-9-22/h3-5,10-11,23H,6-9,12H2,1-2H3/p+1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9924 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -4.04747	SlogP: 1.97502	Reactive groups: 1

Topological Properties
Globularity: 0.0838129	Sterimol/B1: 2.14017	Sterimol/B2: 2.29002	Sterimol/B3: 6.07471
Sterimol/B4: 6.82818	Sterimol/L: 18.688

Surface and Volume Properties
Accessible surface: 627.153	Positive charged surface: 439.146	Negative charged surface: 188.007	Volume: 354.875
Hydrophobic surface: 552.255	Hydrophilic surface: 74.898

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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Parent related molecule:

MMs01838545
IBS-ZINC02345230