MMsINC Database Search


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MMsINC code: MMs02193267

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)C(C)=C)ccc1O)cc(NC(=O)C(C)=C)cc2

InChI:

InChI=1/C21H19N3O3S/c1-11(2)19(26)22-13-5-7-17(25)15(9-13)21-24-16-10-14(6-8-18(16)28-21)23-20(27)12(3)4/h5-10,25H,1,3H2,2,4H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2263 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.82424	SlogP: 4.6981	Reactive groups: 0

Topological Properties
Globularity: 0.0123342	Sterimol/B1: 2.50246	Sterimol/B2: 3.7676	Sterimol/B3: 3.83949
Sterimol/B4: 6.81999	Sterimol/L: 21.4241

Surface and Volume Properties
Accessible surface: 678.277	Positive charged surface: 370.92	Negative charged surface: 307.357	Volume: 366.5
Hydrophobic surface: 475.019	Hydrophilic surface: 203.258

Pharmacophoric Properties
Hydrogen bond donors: 3	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.