MMsINC Database Search


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MMsINC code: MMs02056872

Type: Neutral
Formula: C₂₁H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C21H21NO6S/c23-17-14-21(28-18-4-2-1-3-16(17)18)7-9-22(10-8-21)29(24,25)15-5-6-19-20(13-15)27-12-11-26-19/h1-6,13H,7-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6146 kcal/mol

Physical Properties
Molecular Weight: 415.466 g/mol	logS: -4.28081	SlogP: 2.6465	Reactive groups: 0

Topological Properties
Globularity: 0.10993	Sterimol/B1: 3.29782	Sterimol/B2: 3.66303	Sterimol/B3: 5.1317
Sterimol/B4: 7.14181	Sterimol/L: 16.834

Surface and Volume Properties
Accessible surface: 615.893	Positive charged surface: 385.883	Negative charged surface: 230.01	Volume: 361.625
Hydrophobic surface: 497.856	Hydrophilic surface: 118.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.