MMsINC Database Search


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MMsINC code: MMs01610044

Type: Neutral
Formula: C₂₂H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H25N3O3S/c1-17-6-9-19(10-7-17)29(27,28)25-14-12-24(13-15-25)22(26)11-8-18-16-23-21-5-3-2-4-20(18)21/h2-7,9-10,16,23H,8,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8351 kcal/mol

Physical Properties
Molecular Weight: 411.526 g/mol	logS: -3.98897	SlogP: 2.94199	Reactive groups: 0

Topological Properties
Globularity: 0.0599252	Sterimol/B1: 2.97817	Sterimol/B2: 2.99272	Sterimol/B3: 4.969
Sterimol/B4: 8.36514	Sterimol/L: 18.7251

Surface and Volume Properties
Accessible surface: 691.465	Positive charged surface: 421.776	Negative charged surface: 264.841	Volume: 386.625
Hydrophobic surface: 560.687	Hydrophilic surface: 130.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.