MMsINC Database Search


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MMsINC code: MMs00983509

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)CCCOC)COc1c-2cccc1

InChI:

InChI=1/C21H21NO4S/c1-24-10-5-9-22(13-16-6-4-11-25-16)21(23)19-12-15-14-26-18-8-3-2-7-17(18)20(15)27-19/h2-4,6-8,11-12H,5,9-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.404 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -5.66353	SlogP: 5.1122	Reactive groups: 0

Topological Properties
Globularity: 0.0767603	Sterimol/B1: 2.13811	Sterimol/B2: 3.03834	Sterimol/B3: 4.64526
Sterimol/B4: 10.831	Sterimol/L: 16.6691

Surface and Volume Properties
Accessible surface: 629.376	Positive charged surface: 396.868	Negative charged surface: 232.507	Volume: 357.5
Hydrophobic surface: 555.369	Hydrophilic surface: 74.007

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.