MMsINC Database Search


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MMsINC code: MMs01656302

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

S(C)c1ccccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13N3OS/c1-20-13-9-5-2-6-10(13)14(19)18-15-16-11-7-3-4-8-12(11)17-15/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2282 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -5.39771	SlogP: 3.5371	Reactive groups: 0

Topological Properties
Globularity: 0.00288054	Sterimol/B1: 2.37322	Sterimol/B2: 2.37676	Sterimol/B3: 2.57371
Sterimol/B4: 7.6628	Sterimol/L: 15.9092

Surface and Volume Properties
Accessible surface: 509.346	Positive charged surface: 276.248	Negative charged surface: 233.098	Volume: 261.625
Hydrophobic surface: 390.604	Hydrophilic surface: 118.742

Pharmacophoric Properties
Hydrogen bond donors: 3	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.