MMsINC Database Search


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MMsINC code: MMs00525603

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(C)c(nc1NC(=O)CCC(=O)c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H20N2O3S/c1-14-20(16-8-10-17(26-2)11-9-16)23-21(27-14)22-19(25)13-12-18(24)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3803 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.68038	SlogP: 4.72872	Reactive groups: 0

Topological Properties
Globularity: 0.00872325	Sterimol/B1: 2.26075	Sterimol/B2: 2.40086	Sterimol/B3: 3.46509
Sterimol/B4: 6.87804	Sterimol/L: 23.3532

Surface and Volume Properties
Accessible surface: 664.334	Positive charged surface: 408.877	Negative charged surface: 255.457	Volume: 358.25
Hydrophobic surface: 556.569	Hydrophilic surface: 107.765

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.