MMsINC Database Search


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MMsINC code: MMs01610049

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cccc(C)c1C)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.638 kcal/mol

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

Topological Properties
Globularity: 0.120223	Sterimol/B1: 2.18586	Sterimol/B2: 3.99937	Sterimol/B3: 4.42553
Sterimol/B4: 7.95284	Sterimol/L: 17.3876

Surface and Volume Properties
Accessible surface: 659.068	Positive charged surface: 376.298	Negative charged surface: 272.169	Volume: 386
Hydrophobic surface: 579.632	Hydrophilic surface: 79.436

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.