MMsINC Database Search


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MMsINC code: MMs02056865

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21NO5S/c1-25-15-6-8-16(9-7-15)27(23,24)21-12-10-20(11-13-21)14-18(22)17-4-2-3-5-19(17)26-20/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.032 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.08159	SlogP: 2.8839	Reactive groups: 0

Topological Properties
Globularity: 0.0939777	Sterimol/B1: 2.85662	Sterimol/B2: 4.21313	Sterimol/B3: 5.06649
Sterimol/B4: 6.69007	Sterimol/L: 16.856

Surface and Volume Properties
Accessible surface: 608.754	Positive charged surface: 371.56	Negative charged surface: 237.193	Volume: 347.625
Hydrophobic surface: 503.928	Hydrophilic surface: 104.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.