MMsINC Database Search


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MMsINC code: MMs01463037

Type: Neutral
Formula: C₁₂H₁₂N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCc1occc1)c1ncccn1

InChI:

InChI=1/C12H12N4O3S/c17-10(8-20-12-13-4-2-5-14-12)16-11(18)15-7-9-3-1-6-19-9/h1-6H,7-8H2,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2012 kcal/mol

Physical Properties
Molecular Weight: 292.319 g/mol	logS: -3.83145	SlogP: 1.4541	Reactive groups: 0

Topological Properties
Globularity: 0.0180963	Sterimol/B1: 2.89299	Sterimol/B2: 2.99407	Sterimol/B3: 3.50269
Sterimol/B4: 5.39723	Sterimol/L: 18.4686

Surface and Volume Properties
Accessible surface: 537.535	Positive charged surface: 326.85	Negative charged surface: 210.684	Volume: 254.625
Hydrophobic surface: 348.228	Hydrophilic surface: 189.307

Pharmacophoric Properties
Hydrogen bond donors: 2	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.