MMsINC Database Search


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MMsINC code: MMs02058190

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(C(CNC(=O)c1cc(OC)c(OC)cc1)c1occc1)c1ccccc1

InChI:

InChI=1/C21H21NO6S/c1-26-17-11-10-15(13-19(17)27-2)21(23)22-14-20(18-9-6-12-28-18)29(24,25)16-7-4-3-5-8-16/h3-13,20H,14H2,1-2H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2826 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -5.08627	SlogP: 3.3373	Reactive groups: 0

Topological Properties
Globularity: 0.0361479	Sterimol/B1: 2.34668	Sterimol/B2: 3.68853	Sterimol/B3: 4.17799
Sterimol/B4: 8.30768	Sterimol/L: 17.4155

Surface and Volume Properties
Accessible surface: 671.448	Positive charged surface: 419.631	Negative charged surface: 251.817	Volume: 374.625
Hydrophobic surface: 569.395	Hydrophilic surface: 102.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.