MMsINC Database Search


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MMsINC code: MMs00140856

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

s1cc(nc1Nc1cccnc1)-c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C16H13N3O2S/c1-11(20)21-14-6-4-12(5-7-14)15-10-22-16(19-15)18-13-3-2-8-17-9-13/h2-10H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5027 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -3.96713	SlogP: 3.874	Reactive groups: 0

Topological Properties
Globularity: 0.0136282	Sterimol/B1: 2.72414	Sterimol/B2: 3.04394	Sterimol/B3: 3.48943
Sterimol/B4: 4.70858	Sterimol/L: 19.299

Surface and Volume Properties
Accessible surface: 553.257	Positive charged surface: 328.421	Negative charged surface: 224.835	Volume: 283.5
Hydrophobic surface: 453.399	Hydrophilic surface: 99.858

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.