MMsINC Database Search


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MMsINC code: MMs01505519

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1c(C)c(nc1NC(=O)Cc1ccccc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O3S/c1-13-19(14-8-10-16(24-2)11-9-14)22-20(26-13)21-18(23)12-15-6-4-5-7-17(15)25-3/h4-11H,12H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.413 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.69704	SlogP: 4.31689	Reactive groups: 0

Topological Properties
Globularity: 0.0586829	Sterimol/B1: 2.44274	Sterimol/B2: 2.79733	Sterimol/B3: 5.72042
Sterimol/B4: 6.43382	Sterimol/L: 20.4636

Surface and Volume Properties
Accessible surface: 645.873	Positive charged surface: 436.265	Negative charged surface: 209.608	Volume: 347.125
Hydrophobic surface: 574.372	Hydrophilic surface: 71.501

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.