MMsINC Database Search


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MMsINC code: MMs01032007

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

s1c-2c(cc1C(=O)N1CCC(CC1)C(OCC)=O)COc1c-2cccc1

InChI:

InChI=1/C20H21NO4S/c1-2-24-20(23)13-7-9-21(10-8-13)19(22)17-11-14-12-25-16-6-4-3-5-15(16)18(14)26-17/h3-6,11,13H,2,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.154 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -4.84389	SlogP: 3.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0573981	Sterimol/B1: 2.02433	Sterimol/B2: 3.43432	Sterimol/B3: 4.3453
Sterimol/B4: 8.70514	Sterimol/L: 17.7165

Surface and Volume Properties
Accessible surface: 624.797	Positive charged surface: 410.45	Negative charged surface: 214.347	Volume: 340.5
Hydrophobic surface: 511.956	Hydrophilic surface: 112.841

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.