MMsINC Database Search


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MMsINC code: MMs01063905

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N(C)c1cc(ccc1)C)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H27N3O3S/c1-16-7-6-8-17(13-16)26(3)23(27)15-25(2)30(28,29)18-11-12-22-20(14-18)19-9-4-5-10-21(19)24-22/h6-8,11-14,24H,4-5,9-10,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2076 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -5.04151	SlogP: 3.63856	Reactive groups: 0

Topological Properties
Globularity: 0.278834	Sterimol/B1: 2.11758	Sterimol/B2: 2.3569	Sterimol/B3: 7.19653
Sterimol/B4: 10.6903	Sterimol/L: 13.9852

Surface and Volume Properties
Accessible surface: 645.976	Positive charged surface: 457.922	Negative charged surface: 184.972	Volume: 406
Hydrophobic surface: 550.108	Hydrophilic surface: 95.868

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.