MMsINC Database Search


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MMsINC code: MMs03628202

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(=O)(=O)(NCc1ncc(nc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C15H14N4O2S/c1-11-8-18-13(9-17-11)10-19-22(20,21)14-6-2-4-12-5-3-7-16-15(12)14/h2-9,19H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5011 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -1.52933	SlogP: 2.07812	Reactive groups: 0

Topological Properties
Globularity: 0.0896274	Sterimol/B1: 2.47588	Sterimol/B2: 5.06745	Sterimol/B3: 5.18665
Sterimol/B4: 5.59407	Sterimol/L: 15.0512

Surface and Volume Properties
Accessible surface: 526.846	Positive charged surface: 321.103	Negative charged surface: 200.277	Volume: 278.25
Hydrophobic surface: 416.642	Hydrophilic surface: 110.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.