MMsINC Database Search


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MMsINC code: MMs02056876

Type: Neutral
Formula: C₂₁H₂₃NO₅S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C21H23NO5S/c1-15-13-16(7-8-19(15)26-2)28(24,25)22-11-9-21(10-12-22)14-18(23)17-5-3-4-6-20(17)27-21/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.752 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -4.24206	SlogP: 3.19232	Reactive groups: 0

Topological Properties
Globularity: 0.112468	Sterimol/B1: 2.39165	Sterimol/B2: 3.81595	Sterimol/B3: 5.89298
Sterimol/B4: 7.15958	Sterimol/L: 16.7651

Surface and Volume Properties
Accessible surface: 629.77	Positive charged surface: 397.024	Negative charged surface: 232.746	Volume: 362.625
Hydrophobic surface: 534.42	Hydrophilic surface: 95.35

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.