MMsINC Database Search


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MMsINC code: MMs01238486

Type: Neutral
Formula: C₂₂H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C22H27N3O4S/c1-29-21-7-3-2-6-20(21)23-14-16-24(17-15-23)22(26)18-8-10-19(11-9-18)30(27,28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.377 kcal/mol

Physical Properties
Molecular Weight: 429.541 g/mol	logS: -3.81193	SlogP: 2.4421	Reactive groups: 0

Topological Properties
Globularity: 0.0619453	Sterimol/B1: 2.36129	Sterimol/B2: 4.02056	Sterimol/B3: 4.87086
Sterimol/B4: 7.29359	Sterimol/L: 19.8135

Surface and Volume Properties
Accessible surface: 703.191	Positive charged surface: 492.192	Negative charged surface: 210.999	Volume: 398.875
Hydrophobic surface: 597.983	Hydrophilic surface: 105.208

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.