MMsINC Database Search


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MMsINC code: MMs01751860

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C15H15N3O2S/c1-17(2)21(19,20)13-7-5-6-12(10-13)14-11-18-9-4-3-8-15(18)16-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4533 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -2.92446	SlogP: 2.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0390528	Sterimol/B1: 2.05816	Sterimol/B2: 2.60672	Sterimol/B3: 4.39399
Sterimol/B4: 7.72232	Sterimol/L: 15.9921

Surface and Volume Properties
Accessible surface: 529.371	Positive charged surface: 313.304	Negative charged surface: 216.066	Volume: 276.75
Hydrophobic surface: 443.999	Hydrophilic surface: 85.372

Pharmacophoric Properties
Hydrogen bond donors: 0	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.