MMsINC Database Search


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MMsINC code: MMs01886260

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

S\1\C(=C/c2cccnc2)\C(=O)N/C/1=N\c1ccc(cc1)C

InChI:

InChI=1/C16H13N3OS/c1-11-4-6-13(7-5-11)18-16-19-15(20)14(21-16)9-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0831 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -4.22507	SlogP: 3.28162	Reactive groups: 0

Topological Properties
Globularity: 0.0366138	Sterimol/B1: 2.63914	Sterimol/B2: 3.03663	Sterimol/B3: 3.237
Sterimol/B4: 6.67067	Sterimol/L: 16.6672

Surface and Volume Properties
Accessible surface: 521.476	Positive charged surface: 292.448	Negative charged surface: 229.028	Volume: 272.375
Hydrophobic surface: 399.562	Hydrophilic surface: 121.914

Pharmacophoric Properties
Hydrogen bond donors: 1	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.