MMsINC Database Search


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MMsINC code: MMs00655395

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S=C(NCc1ccccc1)NNC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H17N3O2S/c23-17-11-15-9-5-4-8-14(15)10-16(17)18(24)21-22-19(25)20-12-13-6-2-1-3-7-13/h1-11,23H,12H2,(H,21,24)(H2,20,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.659 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.97562	SlogP: 3.1209	Reactive groups: 0

Topological Properties
Globularity: 0.043858	Sterimol/B1: 2.81956	Sterimol/B2: 3.61504	Sterimol/B3: 3.65531
Sterimol/B4: 9.44852	Sterimol/L: 14.4146

Surface and Volume Properties
Accessible surface: 621.686	Positive charged surface: 314.83	Negative charged surface: 296.606	Volume: 327
Hydrophobic surface: 434.469	Hydrophilic surface: 187.217

Pharmacophoric Properties
Hydrogen bond donors: 4	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.