MMsINC Database Search


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MMsINC code: MMs02111972

Type: Neutral
Formula: C₁₅H₁₁N₂S-

SMILES:

[S-]c1nc(nc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C15H12N2S/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1217 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -5.23221	SlogP: 3.12637	Reactive groups: 0

Topological Properties
Globularity: 0.112851	Sterimol/B1: 2.25748	Sterimol/B2: 3.56397	Sterimol/B3: 5.24469
Sterimol/B4: 6.36203	Sterimol/L: 13.5215

Surface and Volume Properties
Accessible surface: 478.664	Positive charged surface: 235.469	Negative charged surface: 238.016	Volume: 245.5
Hydrophobic surface: 380.826	Hydrophilic surface: 97.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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.