MMsINC Database Search


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MMsINC code: MMs01754121

Type: Neutral
Formula: C₁₉H₁₇N₃S

SMILES:

s1cccc1CNc1cc2ncn(c2cc1)-c1ccccc1C

InChI:

InChI=1/C19H17N3S/c1-14-5-2-3-7-18(14)22-13-21-17-11-15(8-9-19(17)22)20-12-16-6-4-10-23-16/h2-11,13,20H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.076 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -5.05395	SlogP: 5.27392	Reactive groups: 0

Topological Properties
Globularity: 0.0583368	Sterimol/B1: 2.18374	Sterimol/B2: 2.63041	Sterimol/B3: 5.47367
Sterimol/B4: 5.93925	Sterimol/L: 18.2803

Surface and Volume Properties
Accessible surface: 578.364	Positive charged surface: 314.428	Negative charged surface: 263.935	Volume: 312.625
Hydrophobic surface: 530.51	Hydrophilic surface: 47.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.