MMsINC Database Search


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MMsINC code: MMs01400576

Type: Neutral
Formula: C₂₂H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1c2c(nccc2)c(O)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C22H25N3O3S/c1-16-5-6-17(2)21(14-16)29(27,28)25-12-10-24(11-13-25)15-18-7-8-20(26)22-19(18)4-3-9-23-22/h3-9,14,26H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0362 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -3.94966	SlogP: 1.91304	Reactive groups: 0

Topological Properties
Globularity: 0.196543	Sterimol/B1: 2.37492	Sterimol/B2: 2.8909	Sterimol/B3: 6.78251
Sterimol/B4: 8.50274	Sterimol/L: 14.8497

Surface and Volume Properties
Accessible surface: 658.8	Positive charged surface: 424.38	Negative charged surface: 231.225	Volume: 392.25
Hydrophobic surface: 525.357	Hydrophilic surface: 133.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01400577
ENAMINE-ZINC03369019