MMsINC Database Search


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MMsINC code: MMs00866546

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

s1c2c(nc1-c1cc(NC(=O)Nc3ccc(O)cc3)ccc1O)cccc2

InChI:

InChI=1/C20H15N3O3S/c24-14-8-5-12(6-9-14)21-20(26)22-13-7-10-17(25)15(11-13)19-23-16-3-1-2-4-18(16)27-19/h1-11,24-25H,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8049 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -5.89892	SlogP: 5.0185	Reactive groups: 0

Topological Properties
Globularity: 0.0307066	Sterimol/B1: 3.22244	Sterimol/B2: 3.45965	Sterimol/B3: 3.52877
Sterimol/B4: 8.62456	Sterimol/L: 17.5355

Surface and Volume Properties
Accessible surface: 637.585	Positive charged surface: 362.147	Negative charged surface: 275.438	Volume: 337.125
Hydrophobic surface: 468.052	Hydrophilic surface: 169.533

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.