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MMsINC code: MMs01311442

Type: Ionized
Formula: C₂₁H₂₈N₃O₄S+

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)N1CC[NH+](CC1)CCO

InChI:

InChI=1/C21H27N3O4S/c1-16-3-7-19(8-4-16)22-29(27,28)20-15-18(6-5-17(20)2)21(26)24-11-9-23(10-12-24)13-14-25/h3-8,15,22,25H,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5147 kcal/mol

Physical Properties
Molecular Weight: 418.538 g/mol	logS: -3.54105	SlogP: 0.43724	Reactive groups: 0

Topological Properties
Globularity: 0.160389	Sterimol/B1: 2.57828	Sterimol/B2: 3.6198	Sterimol/B3: 5.04613
Sterimol/B4: 8.95291	Sterimol/L: 15.0868

Surface and Volume Properties
Accessible surface: 610.089	Positive charged surface: 405.209	Negative charged surface: 204.88	Volume: 398.75
Hydrophobic surface: 442.535	Hydrophilic surface: 167.554

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01311441
ENAMINE-ZINC03217953