MMsINC Database Search


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MMsINC code: MMs03418543

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N=C1Nc1cc(ccc1)C

InChI:

InChI=1/C16H13N3OS/c1-11-4-2-6-13(8-11)18-16-19-15(20)14(21-16)9-12-5-3-7-17-10-12/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)=82.0268 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -4.22507	SlogP: 3.47242	Reactive groups: 0

Topological Properties
Globularity: 0.0234533	Sterimol/B1: 2.00703	Sterimol/B2: 2.62295	Sterimol/B3: 3.06349
Sterimol/B4: 7.60344	Sterimol/L: 16.102

Surface and Volume Properties
Accessible surface: 531.196	Positive charged surface: 307.654	Negative charged surface: 223.542	Volume: 275.875
Hydrophobic surface: 402.745	Hydrophilic surface: 128.451

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.