MMsINC Database Search


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MMsINC code: MMs02650364

Type: Neutral
Formula: C₁₄H₁₀N₄OS

SMILES:

S=C(n1c2c(nc1)cccc2)NC(=O)c1cccnc1

InChI:

InChI=1/C14H10N4OS/c19-13(10-4-3-7-15-8-10)17-14(20)18-9-16-11-5-1-2-6-12(11)18/h1-9H,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.182 kcal/mol

Physical Properties
Molecular Weight: 282.327 g/mol	logS: -4.07747	SlogP: 1.9943	Reactive groups: 0

Topological Properties
Globularity: 2.60969e-07	Sterimol/B1: 2.33173	Sterimol/B2: 2.33427	Sterimol/B3: 4.0918
Sterimol/B4: 4.42686	Sterimol/L: 16.3803

Surface and Volume Properties
Accessible surface: 481.997	Positive charged surface: 267.562	Negative charged surface: 214.435	Volume: 253
Hydrophobic surface: 350.261	Hydrophilic surface: 131.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.