MMsINC Database Search


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MMsINC code: MMs01687769

Type: Neutral
Formula: C₂₁H₂₅NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCCOc2ccccc2C)=O)c(cc1)C

InChI:

InChI=1/C21H25NO6S/c1-16-7-8-18(29(24,25)22-9-11-26-12-10-22)15-19(16)21(23)28-14-13-27-20-6-4-3-5-17(20)2/h3-8,15H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.111 kcal/mol

Physical Properties
Molecular Weight: 419.498 g/mol	logS: -4.45076	SlogP: 2.56014	Reactive groups: 0

Topological Properties
Globularity: 0.116782	Sterimol/B1: 2.29794	Sterimol/B2: 5.45753	Sterimol/B3: 6.10344
Sterimol/B4: 7.29142	Sterimol/L: 16.0792

Surface and Volume Properties
Accessible surface: 700.537	Positive charged surface: 466.251	Negative charged surface: 234.286	Volume: 387.75
Hydrophobic surface: 606.609	Hydrophilic surface: 93.928

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.