MMsINC Database Search


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MMsINC code: MMs01253683

Type: Neutral
Formula: C₂₀H₁₉NO₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H19NO5S/c1-21(2)27(24,25)17-9-5-6-14(10-17)13-26-20(23)18-11-15-7-3-4-8-16(15)12-19(18)22/h3-12,22H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2614 kcal/mol

Physical Properties
Molecular Weight: 385.44 g/mol	logS: -4.964	SlogP: 3.4191	Reactive groups: 0

Topological Properties
Globularity: 0.0817518	Sterimol/B1: 2.28181	Sterimol/B2: 4.44419	Sterimol/B3: 5.98468
Sterimol/B4: 7.35441	Sterimol/L: 18.483

Surface and Volume Properties
Accessible surface: 639.431	Positive charged surface: 388.678	Negative charged surface: 240.905	Volume: 348.25
Hydrophobic surface: 504.329	Hydrophilic surface: 135.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.