MMsINC Database Search


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MMsINC code: MMs01284598

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C20H20N2O3S/c1-13(2)11-21-19(23)12-25-20(24)15-10-17(18-8-5-9-26-18)22-16-7-4-3-6-14(15)16/h3-10,13H,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8509 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.2762	SlogP: 3.8923	Reactive groups: 0

Topological Properties
Globularity: 0.0139582	Sterimol/B1: 2.44674	Sterimol/B2: 3.86223	Sterimol/B3: 6.40862
Sterimol/B4: 7.55804	Sterimol/L: 18.1087

Surface and Volume Properties
Accessible surface: 660.4	Positive charged surface: 376.446	Negative charged surface: 278.08	Volume: 348.625
Hydrophobic surface: 522.464	Hydrophilic surface: 137.936

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.