MMsINC Database Search


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MMsINC code: MMs02286706

Type: Neutral
Formula: C₁₆H₁₃N₃S

SMILES:

S(C)c1cc(nc(c1)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C16H13N3S/c1-20-12-10-15(13-6-2-4-8-17-13)19-16(11-12)14-7-3-5-9-18-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0334 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -3.35982	SlogP: 3.9275	Reactive groups: 0

Topological Properties
Globularity: 0.00437278	Sterimol/B1: 2.37431	Sterimol/B2: 2.37568	Sterimol/B3: 2.51312
Sterimol/B4: 9.90346	Sterimol/L: 14.6113

Surface and Volume Properties
Accessible surface: 518.884	Positive charged surface: 305.626	Negative charged surface: 213.258	Volume: 272.125
Hydrophobic surface: 427.263	Hydrophilic surface: 91.621

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.