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MMsINC code: MMs01311441

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1C)C(=O)N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.832 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.56544	SlogP: 1.85434	Reactive groups: 0

Topological Properties
Globularity: 0.148222	Sterimol/B1: 2.24264	Sterimol/B2: 4.33075	Sterimol/B3: 4.39031
Sterimol/B4: 9.76893	Sterimol/L: 15.003

Surface and Volume Properties
Accessible surface: 665.467	Positive charged surface: 431.521	Negative charged surface: 233.946	Volume: 387.375
Hydrophobic surface: 503.379	Hydrophilic surface: 162.088

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs01311442
ENAMINE-ZINC03217953