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MMsINC code: MMs01676588

Type: Tautomer
Formula: C₂₁H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)NCCC=1CCCCC=1)Cc1ccccc1

InChI:

InChI=1/C21H31N3O3S/c25-21(22-12-11-19-7-3-1-4-8-19)17-23-13-15-24(16-14-23)28(26,27)18-20-9-5-2-6-10-20/h2,5-7,9-10H,1,3-4,8,11-18H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3391 kcal/mol

Physical Properties
Molecular Weight: 405.563 g/mol	logS: -3.42913	SlogP: 2.4071	Reactive groups: 0

Topological Properties
Globularity: 0.0239154	Sterimol/B1: 3.21535	Sterimol/B2: 3.42949	Sterimol/B3: 3.97234
Sterimol/B4: 6.35016	Sterimol/L: 23.2112

Surface and Volume Properties
Accessible surface: 717.671	Positive charged surface: 519.609	Negative charged surface: 198.061	Volume: 397.75
Hydrophobic surface: 617.783	Hydrophilic surface: 99.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs01676587
ENAMINE-ZINC06580031