MMsINC Database Search


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MMsINC code: MMs02032948

Type: Neutral
Formula: C₁₇H₁₅N₃S

SMILES:

S(Cc1cccnc1)c1nnc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N3S/c1-13-4-6-15(7-5-13)16-8-9-17(20-19-16)21-12-14-3-2-10-18-11-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2546 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -4.83108	SlogP: 4.40572	Reactive groups: 0

Topological Properties
Globularity: 0.0239126	Sterimol/B1: 3.199	Sterimol/B2: 3.43943	Sterimol/B3: 3.79878
Sterimol/B4: 5.36446	Sterimol/L: 19.5011

Surface and Volume Properties
Accessible surface: 557.533	Positive charged surface: 317.664	Negative charged surface: 234.558	Volume: 287.125
Hydrophobic surface: 466.698	Hydrophilic surface: 90.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.