MMsINC Database Search


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MMsINC code: MMs01284571

Type: Neutral
Formula: C₂₁H₂₁NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)COC(=O)c1cc2c(cc1OC)cccc2

InChI:

InChI=1/C21H21NO5S/c1-22(2)28(24,25)18-10-6-7-15(11-18)14-27-21(23)19-12-16-8-4-5-9-17(16)13-20(19)26-3/h4-13H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9946 kcal/mol

Physical Properties
Molecular Weight: 399.467 g/mol	logS: -5.37633	SlogP: 3.7221	Reactive groups: 0

Topological Properties
Globularity: 0.0761444	Sterimol/B1: 2.51523	Sterimol/B2: 4.88639	Sterimol/B3: 7.09577
Sterimol/B4: 7.14133	Sterimol/L: 18.2435

Surface and Volume Properties
Accessible surface: 672.555	Positive charged surface: 431.619	Negative charged surface: 230.138	Volume: 367.25
Hydrophobic surface: 576.415	Hydrophilic surface: 96.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.