MMsINC Database Search


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MMsINC code: MMs02918783

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(C)c(-c2ccccc2)c(C(OC(C)C)=O)c1NC(=O)c1ccncc1

InChI:

InChI=1/C21H20N2O3S/c1-13(2)26-21(25)18-17(15-7-5-4-6-8-15)14(3)27-20(18)23-19(24)16-9-11-22-12-10-16/h4-13H,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7151 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.83766	SlogP: 4.93602	Reactive groups: 0

Topological Properties
Globularity: 0.0516621	Sterimol/B1: 2.4645	Sterimol/B2: 2.68188	Sterimol/B3: 4.21055
Sterimol/B4: 10.255	Sterimol/L: 17.2598

Surface and Volume Properties
Accessible surface: 628.153	Positive charged surface: 373.264	Negative charged surface: 254.889	Volume: 360.5
Hydrophobic surface: 516.606	Hydrophilic surface: 111.547

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.