MMsINC Database Search


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MMsINC code: MMs00322927

Type: Neutral
Formula: C₂₄H₂₇NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C24H27NO3S/c1-2-28-23-12-13-24(22-11-7-6-10-21(22)23)29(26,27)25-16-14-20(15-17-25)18-19-8-4-3-5-9-19/h3-13,20H,2,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1925 kcal/mol

Physical Properties
Molecular Weight: 409.55 g/mol	logS: -6.32544	SlogP: 4.88187	Reactive groups: 0

Topological Properties
Globularity: 0.0762617	Sterimol/B1: 2.41325	Sterimol/B2: 3.9513	Sterimol/B3: 4.42312
Sterimol/B4: 10.0509	Sterimol/L: 18.0622

Surface and Volume Properties
Accessible surface: 667.562	Positive charged surface: 414.026	Negative charged surface: 245.222	Volume: 397.5
Hydrophobic surface: 590.782	Hydrophilic surface: 76.78

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.