MMsINC Database Search


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MMsINC code: MMs03453805

Type: Neutral
Formula: C₁₇H₁₃N₃S

SMILES:

s1cccc1C(n1ccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C17H13N3S/c1-2-5-14-13(4-1)7-8-19-16(14)17(15-6-3-11-21-15)20-10-9-18-12-20/h1-12,17H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4489 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -3.99824	SlogP: 4.226	Reactive groups: 0

Topological Properties
Globularity: 0.355919	Sterimol/B1: 3.40493	Sterimol/B2: 4.67872	Sterimol/B3: 6.22877
Sterimol/B4: 6.25447	Sterimol/L: 12.2662

Surface and Volume Properties
Accessible surface: 502.64	Positive charged surface: 287.921	Negative charged surface: 204.211	Volume: 278.125
Hydrophobic surface: 467.287	Hydrophilic surface: 35.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.