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MMsINC code: MMs01001118

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S1C2N(c3c(cccc3)C2(O)N=C1Nc1ncccc1)C(=O)C

InChI:

InChI=1/C16H14N4O2S/c1-10(21)20-12-7-3-2-6-11(12)16(22)14(20)23-15(19-16)18-13-8-4-5-9-17-13/h2-9,14,22H,1H3,(H,17,18,19)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1053 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -3.68589	SlogP: 2.4457	Reactive groups: 0

Topological Properties
Globularity: 0.125874	Sterimol/B1: 2.44028	Sterimol/B2: 4.03653	Sterimol/B3: 4.3755
Sterimol/B4: 8.10445	Sterimol/L: 14.3774

Surface and Volume Properties
Accessible surface: 531.307	Positive charged surface: 317.716	Negative charged surface: 213.591	Volume: 288.125
Hydrophobic surface: 386.295	Hydrophilic surface: 145.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.