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MMsINC code: MMs02114908

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S

SMILES:

s1cccc1C1CC(=O)CC(=O)C1n1ncnc1

InChI:

InChI=1/C12H11N3O2S/c16-8-4-9(11-2-1-3-18-11)12(10(17)5-8)15-7-13-6-14-15/h1-3,6-7,9,12H,4-5H2/t9-,12-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.008 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -1.96337	SlogP: 1.692	Reactive groups: 0

Topological Properties
Globularity: 0.162735	Sterimol/B1: 2.83264	Sterimol/B2: 2.99602	Sterimol/B3: 4.14072
Sterimol/B4: 6.63374	Sterimol/L: 11.3681

Surface and Volume Properties
Accessible surface: 430.876	Positive charged surface: 243.934	Negative charged surface: 186.942	Volume: 227.75
Hydrophobic surface: 292.232	Hydrophilic surface: 138.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02114910
KEYORGANICS-ZINC04002376