MMsINC Database Search


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MMsINC code: MMs00629536

Type: Neutral
Formula: C₁₄H₁₃N₃O₂S

SMILES:

S1CCN=C1NC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C14H13N3O2S/c1-9-11(13(18)16-14-15-7-8-20-14)12(17-19-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0508 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -4.56469	SlogP: 2.48262	Reactive groups: 0

Topological Properties
Globularity: 0.0658958	Sterimol/B1: 2.41074	Sterimol/B2: 2.99484	Sterimol/B3: 3.57811
Sterimol/B4: 9.58238	Sterimol/L: 13.5256

Surface and Volume Properties
Accessible surface: 502.994	Positive charged surface: 280.569	Negative charged surface: 222.425	Volume: 260.5
Hydrophobic surface: 383.322	Hydrophilic surface: 119.672

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.