MMsINC Database Search


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MMsINC code: MMs03419018

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N=C1Nc1ccccc1C

InChI:

InChI=1/C16H13N3OS/c1-11-5-2-3-7-13(11)18-16-19-15(20)14(21-16)9-12-6-4-8-17-10-12/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)=92.1111 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -3.91162	SlogP: 3.47242	Reactive groups: 0

Topological Properties
Globularity: 0.0259291	Sterimol/B1: 2.78418	Sterimol/B2: 3.01939	Sterimol/B3: 3.41635
Sterimol/B4: 6.26922	Sterimol/L: 16.2876

Surface and Volume Properties
Accessible surface: 517.358	Positive charged surface: 295.166	Negative charged surface: 222.191	Volume: 275.375
Hydrophobic surface: 401.801	Hydrophilic surface: 115.557

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.