MMsINC Database Search


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MMsINC code: MMs00198697

Type: Neutral
Formula: C₂₀H₁₇NO₅S

SMILES:

S1(=O)(=O)N(CC(O)COc2cc3c(cc2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H17NO5S/c22-16(13-26-17-10-9-14-5-1-2-6-15(14)11-17)12-21-20(23)18-7-3-4-8-19(18)27(21,24)25/h1-11,16,22H,12-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2694 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -5.34653	SlogP: 2.4242	Reactive groups: 0

Topological Properties
Globularity: 0.0394544	Sterimol/B1: 3.97122	Sterimol/B2: 4.09904	Sterimol/B3: 4.15099
Sterimol/B4: 4.20536	Sterimol/L: 20.6007

Surface and Volume Properties
Accessible surface: 623.633	Positive charged surface: 314.858	Negative charged surface: 297.704	Volume: 336
Hydrophobic surface: 490.237	Hydrophilic surface: 133.396

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.