MMsINC Database Search


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MMsINC code: MMs00645909

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1cc(-c2ccc(cc2)CC)c(C(OCC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C21H20N2O3S/c1-3-14-7-9-15(10-8-14)17-13-27-20(18(17)21(25)26-4-2)23-19(24)16-6-5-11-22-12-16/h5-13H,3-4H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3706 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.1862	SlogP: 4.80147	Reactive groups: 0

Topological Properties
Globularity: 0.0429223	Sterimol/B1: 2.71304	Sterimol/B2: 4.22724	Sterimol/B3: 4.33222
Sterimol/B4: 7.42848	Sterimol/L: 19.6958

Surface and Volume Properties
Accessible surface: 665.983	Positive charged surface: 405.867	Negative charged surface: 260.116	Volume: 358.25
Hydrophobic surface: 546.52	Hydrophilic surface: 119.463

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.