MMsINC Database Search


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MMsINC code: MMs00960912

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1C)c1cc2CCN(c2cc1)C(=O)CC

InChI:

InChI=1/C22H29N3O3S/c1-5-22(26)25-13-12-17-15-19(9-11-21(17)25)29(27,28)23-20-10-8-18(14-16(20)4)24(6-2)7-3/h8-11,14-15,23H,5-7,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5089 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -4.27812	SlogP: 3.94109	Reactive groups: 0

Topological Properties
Globularity: 0.163061	Sterimol/B1: 3.41441	Sterimol/B2: 3.56725	Sterimol/B3: 5.70127
Sterimol/B4: 8.47715	Sterimol/L: 17.2062

Surface and Volume Properties
Accessible surface: 692.96	Positive charged surface: 455.485	Negative charged surface: 237.475	Volume: 403
Hydrophobic surface: 510.621	Hydrophilic surface: 182.339

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.