MMsINC Database Search


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MMsINC code: MMs01046549

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)N1CCOc2c1cccc2

InChI:

InChI=1/C20H22N2O4S/c1-2-25-19(23)17-13-7-3-6-10-16(13)27-18(17)21-20(24)22-11-12-26-15-9-5-4-8-14(15)22/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9842 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.10804	SlogP: 4.23444	Reactive groups: 0

Topological Properties
Globularity: 0.0362989	Sterimol/B1: 2.1199	Sterimol/B2: 2.51836	Sterimol/B3: 4.68739
Sterimol/B4: 10.3163	Sterimol/L: 16.7501

Surface and Volume Properties
Accessible surface: 647.533	Positive charged surface: 438.912	Negative charged surface: 208.621	Volume: 354
Hydrophobic surface: 559.544	Hydrophilic surface: 87.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.