MMsINC Database Search


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MMsINC code: MMs00187510

Type: Neutral
Formula: C₂₆H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1OC)c1ccccc1)C

InChI:

InChI=1/C26H29N3O4S/c1-33-25-11-7-6-10-24(25)27-16-18-28(19-17-27)26(30)22-14-12-21(13-15-22)20-29(34(2,31)32)23-8-4-3-5-9-23/h3-15H,16-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.811 kcal/mol

Physical Properties
Molecular Weight: 479.601 g/mol	logS: -5.02745	SlogP: 3.8902	Reactive groups: 0

Topological Properties
Globularity: 0.0740846	Sterimol/B1: 3.20089	Sterimol/B2: 3.41241	Sterimol/B3: 4.86403
Sterimol/B4: 8.00669	Sterimol/L: 19.5439

Surface and Volume Properties
Accessible surface: 754.505	Positive charged surface: 481.831	Negative charged surface: 272.674	Volume: 454
Hydrophobic surface: 636.434	Hydrophilic surface: 118.071

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.