MMsINC Database Search


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MMsINC code: MMs00529701

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(OCCCC)cc1)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C21H23NO4S/c1-3-4-15-26-17-11-9-16(10-12-17)22-27(23,24)21-14-13-20(25-2)18-7-5-6-8-19(18)21/h5-14,22H,3-4,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9141 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -6.06956	SlogP: 4.8281	Reactive groups: 0

Topological Properties
Globularity: 0.106444	Sterimol/B1: 3.88079	Sterimol/B2: 5.38612	Sterimol/B3: 5.56193
Sterimol/B4: 6.1974	Sterimol/L: 17.3742

Surface and Volume Properties
Accessible surface: 653.517	Positive charged surface: 421.295	Negative charged surface: 224.843	Volume: 363.125
Hydrophobic surface: 545.134	Hydrophilic surface: 108.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.