MMsINC Database Search


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MMsINC code: MMs01692537

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(=O)(=O)(NC1Cc2c(cccc2)C1N1CCC(CC1)C)c1ccccc1

InChI:

InChI=1/C21H26N2O2S/c1-16-11-13-23(14-12-16)21-19-10-6-5-7-17(19)15-20(21)22-26(24,25)18-8-3-2-4-9-18/h2-10,16,20-22H,11-15H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5846 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.34189	SlogP: 3.45827	Reactive groups: 0

Topological Properties
Globularity: 0.131718	Sterimol/B1: 2.50815	Sterimol/B2: 2.88748	Sterimol/B3: 5.84747
Sterimol/B4: 9.05125	Sterimol/L: 15.9746

Surface and Volume Properties
Accessible surface: 616.19	Positive charged surface: 382.299	Negative charged surface: 233.891	Volume: 360.25
Hydrophobic surface: 520.244	Hydrophilic surface: 95.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01692538
ENAMINE-ZINC06651927