MMsINC Database Search


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MMsINC code: MMs02677292

Type: Neutral
Formula: C₁₆H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)-c1ccncc1)c1ccc(N)cc1

InChI:

InChI=1/C16H15N5O2S/c1-11-10-15(12-6-8-18-9-7-12)20-16(19-11)21-24(22,23)14-4-2-13(17)3-5-14/h2-10H,17H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7104 kcal/mol

Physical Properties
Molecular Weight: 341.395 g/mol	logS: -3.72263	SlogP: 2.23002	Reactive groups: 0

Topological Properties
Globularity: 0.0840424	Sterimol/B1: 2.19677	Sterimol/B2: 3.5401	Sterimol/B3: 4.69386
Sterimol/B4: 7.88526	Sterimol/L: 15.7321

Surface and Volume Properties
Accessible surface: 550.744	Positive charged surface: 335.341	Negative charged surface: 209.811	Volume: 302
Hydrophobic surface: 361.049	Hydrophilic surface: 189.695

Pharmacophoric Properties
Hydrogen bond donors: 2	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.