MMsINC Database Search


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MMsINC code: MMs03217040

Type: Neutral
Formula: C₁₆H₁₃N₃S₂

SMILES:

s1cc(c2c1cccc2)CSc1nccc2ncn(c12)C

InChI:

InChI=1/C16H13N3S2/c1-19-10-18-13-6-7-17-16(15(13)19)21-9-11-8-20-14-5-3-2-4-12(11)14/h2-8,10H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4917 kcal/mol

Physical Properties
Molecular Weight: 311.433 g/mol	logS: -5.04144	SlogP: 5.1009	Reactive groups: 0

Topological Properties
Globularity: 0.125453	Sterimol/B1: 2.39903	Sterimol/B2: 4.38273	Sterimol/B3: 4.88702
Sterimol/B4: 7.69761	Sterimol/L: 14.7605

Surface and Volume Properties
Accessible surface: 537.259	Positive charged surface: 332.612	Negative charged surface: 200.081	Volume: 286.5
Hydrophobic surface: 480.383	Hydrophilic surface: 56.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.