MMsINC Database Search


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MMsINC code: MMs01016781

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1c(cccc1C)CC)c1ccccc1

InChI:

InChI=1/C24H24N2O3S/c1-3-18-9-7-8-17(2)23(18)25-24(27)20-12-13-22-19(16-20)14-15-26(22)30(28,29)21-10-5-4-6-11-21/h4-13,16H,3,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.702 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.11232	SlogP: 4.56106	Reactive groups: 0

Topological Properties
Globularity: 0.0880917	Sterimol/B1: 2.48366	Sterimol/B2: 3.28124	Sterimol/B3: 5.38185
Sterimol/B4: 7.5914	Sterimol/L: 18.5811

Surface and Volume Properties
Accessible surface: 679.847	Positive charged surface: 382.36	Negative charged surface: 297.487	Volume: 400.5
Hydrophobic surface: 583.036	Hydrophilic surface: 96.811

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.