MMsINC Database Search


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MMsINC code: MMs01610052

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H24N2O3S/c1-17-7-8-18(2)22(15-17)23(26)24-11-13-25(14-12-24)29(27,28)21-10-9-19-5-3-4-6-20(19)16-21/h3-10,15-16H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.475 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.10748	SlogP: 3.60334	Reactive groups: 0

Topological Properties
Globularity: 0.134273	Sterimol/B1: 2.08456	Sterimol/B2: 4.47305	Sterimol/B3: 5.11778
Sterimol/B4: 6.94852	Sterimol/L: 18.1114

Surface and Volume Properties
Accessible surface: 665.49	Positive charged surface: 378.588	Negative charged surface: 275.323	Volume: 383.375
Hydrophobic surface: 586.077	Hydrophilic surface: 79.413

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: 1

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Ions/Tautomers related molecules: no related molecules available.