MMsINC Database Search


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MMsINC code: MMs01512663

Type: Neutral
Formula: C₁₄H₁₄N₄OS

SMILES:

S(CCCN1c2c(NC1=O)cccc2)c1ncccn1

InChI:

InChI=1/C14H14N4OS/c19-14-17-11-5-1-2-6-12(11)18(14)9-4-10-20-13-15-7-3-8-16-13/h1-3,5-8H,4,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0625 kcal/mol

Physical Properties
Molecular Weight: 286.359 g/mol	logS: -4.02267	SlogP: 3.0109	Reactive groups: 0

Topological Properties
Globularity: 0.04282	Sterimol/B1: 3.17717	Sterimol/B2: 3.50228	Sterimol/B3: 3.89071
Sterimol/B4: 6.53153	Sterimol/L: 16.866

Surface and Volume Properties
Accessible surface: 524.994	Positive charged surface: 341.678	Negative charged surface: 183.316	Volume: 265.125
Hydrophobic surface: 383.693	Hydrophilic surface: 141.301

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.