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MMsINC code: MMs00340872

Type: Neutral
Formula: C₂₁H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)N1CCN(CC1)CC(O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H29N3O4S/c1-22(2)29(26,27)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,20,25H,12-17H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3391 kcal/mol

Physical Properties
Molecular Weight: 419.546 g/mol	logS: -3.36274	SlogP: 1.5173	Reactive groups: 0

Topological Properties
Globularity: 0.0409842	Sterimol/B1: 2.39802	Sterimol/B2: 4.05167	Sterimol/B3: 4.33022
Sterimol/B4: 6.46604	Sterimol/L: 22.1544

Surface and Volume Properties
Accessible surface: 706.975	Positive charged surface: 475.923	Negative charged surface: 219.951	Volume: 402.5
Hydrophobic surface: 602.398	Hydrophilic surface: 104.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00340873
ASINEX-ZINC04487259