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MMsINC code: MMs01236971

Type: Neutral
Formula: C₂₁H₂₀N₃O₃S+

SMILES:

S(=O)(=O)(Nc1cc2[nH+]cn(c2cc1)-c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O3S/c1-15-7-10-17(11-8-15)28(25,26)23-16-9-12-19-18(13-16)22-14-24(19)20-5-3-4-6-21(20)27-2/h3-14,23H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.326 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -5.6842	SlogP: 3.56242	Reactive groups: 0

Topological Properties
Globularity: 0.207374	Sterimol/B1: 2.05131	Sterimol/B2: 3.9917	Sterimol/B3: 5.55154
Sterimol/B4: 8.21747	Sterimol/L: 15.6896

Surface and Volume Properties
Accessible surface: 623.862	Positive charged surface: 395.138	Negative charged surface: 228.724	Volume: 368.25
Hydrophobic surface: 474.032	Hydrophilic surface: 149.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs01236972
ENAMINE-ZINC00972653