MMsINC Database Search


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MMsINC code: MMs00931763

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C23H27N3O3S/c1-4-29-21-10-11-22(19-8-6-12-24-23(19)21)30(27,28)26-15-13-25(14-16-26)20-9-5-7-17(2)18(20)3/h5-12H,4,13-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.238 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -4.76955	SlogP: 3.76124	Reactive groups: 0

Topological Properties
Globularity: 0.0975405	Sterimol/B1: 2.11265	Sterimol/B2: 5.11555	Sterimol/B3: 5.14439
Sterimol/B4: 6.69757	Sterimol/L: 19.7408

Surface and Volume Properties
Accessible surface: 691.091	Positive charged surface: 456.522	Negative charged surface: 230.181	Volume: 401.625
Hydrophobic surface: 581.834	Hydrophilic surface: 109.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.