MMsINC Database Search


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MMsINC code: MMs02888299

Type: Neutral
Formula: C₂₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCc2c1cccc2)c1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C26H24N2O3S/c1-19-8-2-3-10-21(19)16-27-17-25(22-11-5-7-13-24(22)27)32(30,31)18-26(29)28-15-14-20-9-4-6-12-23(20)28/h2-13,17H,14-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.404 kcal/mol

Physical Properties
Molecular Weight: 444.555 g/mol	logS: -6.02561	SlogP: 4.62739	Reactive groups: 0

Topological Properties
Globularity: 0.212338	Sterimol/B1: 2.54921	Sterimol/B2: 4.11809	Sterimol/B3: 6.87294
Sterimol/B4: 7.50573	Sterimol/L: 15.7182

Surface and Volume Properties
Accessible surface: 697.644	Positive charged surface: 376.032	Negative charged surface: 317.418	Volume: 420.625
Hydrophobic surface: 596.035	Hydrophilic surface: 101.609

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.